BEGIN IONS TITLE=CCMSLIB00011905967 PEPMASS=916.525983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=1db473eaf4234c7fa41c7a125dff002b/Pool2_20230523011440.mzML SEQ=*..* IONMODE=Positive ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Angolamycin [M+H]+ PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)O)(C)O)N(C)C)CC=O)C)C)COC5C(C(C(C(O5)C)O)OC)OC INCHI=InChI=1S/C46H77NO17/c1-13-33-29(22-57-44-41(56-12)40(55-11)37(52)25(4)60-44)43-46(8,64-43)16-14-31(49)23(2)18-28(15-17-48)38(24(3)32(50)20-34(51)61-33)62-35-19-30(47(9)10)39(26(5)58-35)63-36-21-45(7,54)42(53)27(6)59-36/h14,16-17,23-30,32-33,35-44,50,52-54H,13,15,18-22H2,1-12H3 INCHIAUX=KZXDKUWSAVUSKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011905967 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011905967 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1156.5821533203125 114611.46875 1227.6356201171875 922889.1875 1255.6319580078125 696644.4375 END IONS BEGIN IONS TITLE=CCMSLIB00011906040 PEPMASS=1269.61542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=1db473eaf4234c7fa41c7a125dff002b/Box3_Pool_20230522184923.mzML SEQ=*..* IONMODE=Positive ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Actinomycin X2 [M+H]+ PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CC(=O)CN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906330 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906330 SCANS=4613 55.25214385986328 3443.011962890625 59.15275192260742 3392.877197265625 72.36080169677734 3062.18115234375 87.52172088623047 3195.331298828125 144.10983276367188 3488.72314453125 218.82254028320312 15840.9609375 218.84815979003906 9194.9306640625 265.0997314453125 3922.296875 302.1642761230469 3443.1357421875 362.03515625 24312.3515625 377.063720703125 88113.0390625 END IONS BEGIN IONS TITLE=CCMSLIB00011906331 PEPMASS=347.052583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=1db473eaf4234c7fa41c7a125dff002b/Box3_Pool_20230522184923.mzML SEQ=*..* IONMODE=Positive ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Sterigmatocystin [M+Na]+ PI=Daniel Petras DATACOLLECTOR="Giovanni Andrea Vitale, Christian Geibel" SMILES=COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O 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IONS BEGIN IONS TITLE=CCMSLIB00011906426 PEPMASS=719.197754 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=1db473eaf4234c7fa41c7a125dff002b/Pool7_20230523025557.mzML SEQ=*..* IONMODE=Positive ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Chlorobiocin [M+Na]+ PI=Daniel Petras DATACOLLECTOR="Giovanni Andrea Vitale, Christian Geibel" SMILES=CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)O)Cl)O INCHI=InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42) INCHIAUX=FJAQNRBDVKIIKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906426 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906426 SCANS=6217 50.270668029785156 3810.17236328125 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USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906483 SCANS=2189 57.6297721862793 71130.6640625 62.89600372314453 64295.0625 66.81216430664062 62209.49609375 89.78781127929688 59166.5546875 97.33790588378906 59500.3359375 209.69297790527344 70999.6484375 221.05599975585938 83768.265625 221.09512329101562 75285.8203125 224.7108154296875 76851.2578125 261.0733337402344 4681624.5 END IONS BEGIN IONS TITLE=CCMSLIB00011906484 PEPMASS=452.277299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=1db473eaf4234c7fa41c7a125dff002b/Box4_Pool_20230522190616.mzML SEQ=*..* IONMODE=Positive ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Antibiotic PF 1052 [M+Na]+ PI=Daniel Petras DATACOLLECTOR="Giovanni Andrea Vitale, Christian Geibel" SMILES=CCC(C)C1C(=O)C(=C(C2C(C=CC3C2C(CC(C3)C)C)C4(C(O4)C)C)O)C(=O)N1C 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SMILES=CC1=C(C=C(OC1=O)C(=CC(=CC2=CC=C(C=C2)[N+](=O)[O-])C)C)OC INCHI=InChI=1S/C19H19NO5/c1-12(10-15-5-7-16(8-6-15)20(22)23)9-13(2)17-11-18(24-4)14(3)19(21)25-17/h5-11H,1-4H3 INCHIAUX=INCHGEJHIFBBOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906266 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906266 SCANS=5242 60.269752502441406 2769.307861328125 60.30842208862305 3130.40234375 68.43338775634766 3275.017822265625 147.0801544189453 5735.58984375 203.08412170410156 4172.73828125 206.0931396484375 4399.5859375 224.79409790039062 8601.5615234375 230.2919464111328 3772.88671875 268.0965270996094 3785.9638671875 342.13311767578125 23385.49609375 END IONS BEGIN IONS TITLE=CCMSLIB00011906267 PEPMASS=479.290952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=1db473eaf4234c7fa41c7a125dff002b/Box7_Pool.mzML SEQ=*..* IONMODE=Positive 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USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906895 SCANS=5291 70.68815612792969 3303.166259765625 79.9563217163086 7842.4267578125 96.95258331298828 6205.7265625 96.95909118652344 92886.4296875 100.763671875 3908.473876953125 111.3035888671875 2828.858642578125 122.97529602050781 6899.849609375 168.15139770507812 3238.083984375 192.9892120361328 4302.53662109375 209.33583068847656 3345.72216796875 216.98875427246094 5804.98828125 224.8262176513672 7642.70751953125 264.98760986328125 4707.31982421875 266.985595703125 20255.251953125 272.0959777832031 3848.04345703125 292.985107421875 5177.29443359375 304.98370361328125 4681.79736328125 332.9756164550781 20131.626953125 352.9853210449219 13353.892578125 353.20068359375 195627.515625 367.6639709472656 3442.650634765625 END IONS BEGIN IONS TITLE=CCMSLIB00011906896 PEPMASS=324.094898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906898 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906898 SCANS=6099 52.816925048828125 4467.2158203125 57.03345489501953 30366.724609375 71.04924011230469 52643.40625 99.11229705810547 3871.686767578125 108.4901123046875 3796.052001953125 109.06481170654297 41292.37109375 111.08052062988281 35596.92578125 116.15291595458984 4361.951171875 130.50401306152344 4133.00439453125 142.17489624023438 4488.025390625 154.06214904785156 6371.7822265625 169.0860137939453 30849.234375 184.0797882080078 4454.1474609375 217.95556640625 4338.3037109375 224.79347229003906 9109.6689453125 224.8152618408203 5711.94873046875 233.37548828125 5023.24462890625 268.0920104980469 4867.06982421875 419.2434387207031 9582.244140625 459.4189453125 4528.37890625 473.289306640625 4919.46142578125 491.10223388671875 6079.65966796875 491.3000793457031 5797.57421875 585.5344848632812 5238.94677734375 END IONS BEGIN IONS TITLE=CCMSLIB00011906563 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box3_Pool_20230522184923_20230524150452.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Actinomycin X2 [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CC(=O)CN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C INCHI=InChI=1S/C62H84N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-33,36-37,42-45,48-49H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80) INCHIAUX=GQZJMUMSSGCVFS-UHFFFAOYSA-N PUBMED=N/A 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USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906828 SCANS=4634 72.14479064941406 5006.1591796875 113.44063568115234 5368.40478515625 113.75891876220703 4931.5546875 139.78610229492188 4845.42919921875 168.18276977539062 5892.01904296875 203.7745361328125 5261.873046875 231.4567108154297 5450.97412109375 303.150390625 6289.98193359375 303.1824645996094 6460.46240234375 305.926513671875 5626.02490234375 314.18243408203125 5729.52001953125 358.87689208984375 6084.78125 494.8304748535156 6493.8251953125 562.040771484375 6299.91943359375 END IONS BEGIN IONS TITLE=CCMSLIB00011906829 PEPMASS=746.389886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Pool10_20230523075759.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Mycinamicin I [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" 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INCHI=InChI=1S/C54H78O27/c1-13-23(7)45(63)69-21-31-33(57)35(59)43(79-51-37(61)41(77-49(67)27(11)17-5)39(29(19-55)71-51)75-47(65)25(9)15-3)53(73-31)81-54-44(36(60)34(58)32(74-54)22-70-46(64)24(8)14-2)80-52-38(62)42(78-50(68)28(12)18-6)40(30(20-56)72-52)76-48(66)26(10)16-4/h13-18,29-44,51-62H,19-22H2,1-12H3 INCHIAUX=BHAUYHDLIURVPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906836 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906836 SCANS=5243 99.0440673828125 88201.8984375 125.02302551269531 13964.716796875 126.92034912109375 7995.01025390625 182.15390014648438 8438.728515625 203.27655029296875 7752.3828125 224.98904418945312 17787.396484375 274.3531799316406 9682.6875 END IONS BEGIN IONS TITLE=CCMSLIB00011906915 PEPMASS=894.522856 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Pool3_20230523054253.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Desoxy-Concanamycin [M+FA-]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906915 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906915 SCANS=5601 71.04908752441406 24525.876953125 71.4547348022461 8808.189453125 79.05451202392578 10231.8876953125 83.04920196533203 18956.859375 85.02855682373047 10748.4716796875 93.0697021484375 21240.107421875 97.06464385986328 22714.732421875 107.04936218261719 12888.1015625 109.0647964477539 107815.8828125 111.0807113647461 15784.720703125 113.75679016113281 10454.7880859375 123.08063507080078 25143.1015625 129.42880249023438 9798.48046875 137.05995178222656 80413.0625 146.7777557373047 10469.8876953125 149.09573364257812 24032.794921875 169.08627319335938 1245644.375 172.77244567871094 10728.03515625 189.12806701660156 53097.9609375 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Pool4_20230523055945.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Aeruginoic acid [M-H]- PI=Daniel Petras DATACOLLECTOR="Giovanni Andrea Vitale, Christian Geibel" SMILES=C1=CC=C(C(=C1)C2=NC(=CS2)C(=O)O)O INCHI=InChI=1S/C10H7NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-5,12H,(H,13,14) INCHIAUX=UCVBEULMPJTLLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906641 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906641 SCANS=2782 52.771278381347656 3513.3701171875 67.14237976074219 3242.673095703125 76.18492126464844 3820.93603515625 81.97463989257812 7414.0048828125 87.14636993408203 4376.34423828125 118.00341796875 10401.8486328125 118.02877044677734 2365133.0 118.04524993896484 8227.4619140625 118.04888916015625 21493.962890625 141.13278198242188 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INCHIAUX=CMOSQWNMDWRORC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906642 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906642 SCANS=5291 66.51923370361328 15354.5283203125 66.52325439453125 11315.9404296875 66.69356536865234 12749.5185546875 72.00788879394531 14339.6015625 72.04462432861328 13851.5458984375 84.2775650024414 75694.5546875 84.28402709960938 38321.67578125 85.03905487060547 14526.8486328125 87.05522155761719 37697.578125 89.8765640258789 13271.443359375 93.03353881835938 31547.232421875 95.27503204345703 35966.8515625 95.28227996826172 15873.9921875 97.03963470458984 98089.015625 99.05496215820312 32159.65625 100.75617218017578 11401.296875 101.07080078125 17898.005859375 111.01889038085938 117936.2890625 113.03455352783203 319973.1875 113.74842071533203 12358.0625 127.0507583618164 16409.7421875 134.05934143066406 15130.740234375 141.0659637451172 18711.162109375 148.0398712158203 16803.78515625 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124.03897094726562 573868.0 148.0398406982422 463208.1875 166.05029296875 161107.40625 176.03463745117188 1207937.875 219.03369140625 673832.8125 233.4202880859375 104029.8671875 254.08212280273438 1127692.25 275.153076171875 104589.0546875 296.0927734375 6492732.5 296.1221008300781 116972.640625 END IONS BEGIN IONS TITLE=CCMSLIB00011906645 PEPMASS=675.173216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Pool4_20230523055945.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=beta-Naphthocyclinon [M-H]- PI=Daniel Petras DATACOLLECTOR="Giovanni Andrea Vitale, Christian Geibel" SMILES=CC1C2=C(C3=C(C=C2CC(O1)CC(=O)OC)C4(CC(C3=O)C5=C4C(=O)C6=C(C7=C(C(OC(C7)CC(=O)O)C)C(=C6C5=O)O)O)OC(=O)C)O 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END IONS BEGIN IONS TITLE=CCMSLIB00011906855 PEPMASS=818.411003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Pool7_20230523070717.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Niddamycin B [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=O=CCC1CC(C(=O)C=CC=CCC(OC(=O)CC(O)C(OC)C1OC2OC(C)C(OC3OC(C)C(OC(=O)CC(C)C)C(O)(C)C3)C(N(C)C)C2O)C)C INCHI=InChI=1S/C40H65NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-27,29,32-39,44,47-48H,14,16,18-21H2,1-10H3 INCHIAUX=SSANHLOZXYEHCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906855 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906855 SCANS=3925 87.39019012451172 5285.03125 96.814697265625 4935.20947265625 97.63116455078125 4980.8076171875 99.2138900756836 4793.5947265625 138.8849639892578 5297.0068359375 225.01669311523438 12014.3349609375 244.01658630371094 4892.98974609375 255.0493927001953 5050.04736328125 817.94775390625 5506.43505859375 END IONS BEGIN IONS TITLE=CCMSLIB00011906856 PEPMASS=862.307145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Pool7_20230523070717.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Streptovaricin [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=O)C(=C4C3=C(C(=CC(C(C(C(C(C(C(C1O)C)O)C(=O)OC)O)C)O)(C)O)C)OCO4)C)OC(=O)C)C)C 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Pool7_20230523070717.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME="(1R,2R)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol" [M+FA-]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=C1=CC(=CC=C1C(C(CO)N)O)[N+](=O)[O-] INCHI=InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2 INCHIAUX=OCYJXSUPZMNXEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906926 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906926 SCANS=328 63.87759017944336 3226.25048828125 76.02969360351562 3103.533447265625 80.29322814941406 2888.465087890625 82.5715560913086 2945.75830078125 86.40338897705078 3366.069091796875 88.95897674560547 2638.4296875 91.47176361083984 3056.8701171875 98.71304321289062 2777.544189453125 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FILENAME=24fdc39c38e843f8911db0ee97a1e637/Pool8_20230523072411.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Mycinamicin II [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CCC1C(C2C(O2)C=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC3C(C(CC(O3)C)N(C)C)O)C)C)(COC4C(C(C(C(O4)C)O)OC)OC)O INCHI=InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3 INCHIAUX=WWIDEZOUVSJVHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906861 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906861 SCANS=2575 59.558074951171875 4470.35205078125 67.35922241210938 4367.40380859375 69.71041107177734 5049.17333984375 69.75192260742188 4811.90966796875 85.02863311767578 4930.27001953125 97.80927276611328 4497.4462890625 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USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906862 SCANS=1719 55.41767501831055 2927.3505859375 66.65420532226562 3326.80322265625 83.46195983886719 3790.6455078125 84.93036651611328 3422.2783203125 170.38758850097656 2909.7099609375 196.04173278808594 2963.372314453125 224.97805786132812 6116.40185546875 237.09866333007812 3619.07177734375 249.72470092773438 3300.011962890625 291.2560729980469 3593.753662109375 END IONS BEGIN IONS TITLE=CCMSLIB00011906929 PEPMASS=435.238781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Pool8_20230523072411.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Compactin [M+FA-]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O 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 INCHIAUX=AJLFOPYRIVGYMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906929 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906929 SCANS=5278 63.24625778198242 3010.288330078125 64.0575942993164 3437.513671875 122.91353607177734 3665.018798828125 224.99427795410156 7101.70556640625 225.10552978515625 3525.072021484375 290.9866027832031 6492.2578125 310.9906921386719 3744.669677734375 328.984619140625 9506.10546875 394.9761657714844 7024.72314453125 414.9837951660156 8224.0 420.55303955078125 4379.37939453125 434.98626708984375 4326.97314453125 END IONS BEGIN IONS TITLE=CCMSLIB00011906930 PEPMASS=910.519165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Pool8_20230523072411.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Concanamycin A [M+FA-]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O INCHI=InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53) INCHIAUX=DJZCTUVALDDONK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906930 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906930 SCANS=5667 145.1605987548828 5998.7783203125 169.0862579345703 65439.01953125 176.6947784423828 5657.064453125 224.9875946044922 15098.3876953125 292.5883483886719 6048.763671875 336.7917175292969 5610.90478515625 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INCHIAUX=XJSFLOJWULLJQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906931 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906931 SCANS=3780 63.8752326965332 7740.02099609375 65.5679702758789 11023.5830078125 73.0286636352539 47260.0390625 75.81025695800781 10159.8125 79.87787628173828 9005.626953125 81.0334243774414 13487.2041015625 83.04910278320312 10975.2822265625 84.66541290283203 8762.869140625 99.04405975341797 34119.796875 101.05962371826172 186050.8125 105.01792907714844 11512.654296875 113.76649475097656 11815.7060546875 115.07524871826172 105991.6328125 126.09135437011719 11666.6123046875 127.03929901123047 15965.259765625 127.075439453125 165205.90625 127.4365463256836 9647.1962890625 128.07012939453125 13438.2890625 129.0910186767578 458878.84375 139.07537841796875 24864.935546875 154.08726501464844 25927.107421875 157.0861053466797 305020.59375 172.09765625 14075.9306640625 183.10179138183594 46313.16796875 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INCHIAUX=WWIDEZOUVSJVHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906932 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906932 SCANS=2595 55.01776885986328 67700.4609375 57.03348159790039 169964.265625 58.46118927001953 28365.03515625 59.012786865234375 23735.541015625 61.949806213378906 27719.3359375 71.0127182006836 62483.51953125 71.049072265625 72529.8671875 73.0283203125 200801.78125 76.64244079589844 26700.3125 83.01266479492188 86162.6875 83.04937744140625 26348.654296875 85.02840423583984 3412764.25 99.00772857666016 129258.6484375 99.04396057128906 264226.375 101.0595703125 72204.25 111.04418182373047 26176.0 115.0395278930664 45769.046875 120.25525665283203 26793.62890625 121.06478118896484 26329.51953125 125.05931091308594 28314.298828125 129.0548095703125 326258.3125 136.05224609375 38706.5625 139.07537841796875 246899.515625 151.07569885253906 56069.8359375 159.34341430664062 27001.359375 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DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)O)O)O)OC)C INCHI=InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41) INCHIAUX=WUDBXVQNMOTFEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906871 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906871 SCANS=6106 70.97763061523438 4666.41650390625 71.01275634765625 11141.93359375 82.81975555419922 4968.3798828125 85.04512786865234 4356.16845703125 103.82954406738281 4371.40380859375 115.00273132324219 38496.0625 119.9609603881836 4565.109375 224.82583618164062 10283.2177734375 319.8907165527344 5055.18359375 379.8222961425781 4721.22265625 645.8607788085938 5616.6220703125 END IONS BEGIN IONS TITLE=CCMSLIB00011906872 PEPMASS=1135.391269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Echinomycin [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C INCHI=InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65) INCHIAUX=AUJXLBOHYWTPFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906872 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906872 SCANS=4764 97.61643981933594 7768.3349609375 123.05552673339844 26874.720703125 130.08633422851562 25363.41796875 138.05650329589844 6786.31640625 153.06594848632812 14267.751953125 173.0353546142578 10125.31640625 185.03854370117188 28393.787109375 196.43397521972656 8484.1484375 198.0661163330078 50444.07421875 212.0465850830078 12752.7236328125 213.12359619140625 18027.548828125 223.09939575195312 8728.1845703125 224.8472442626953 14697.0263671875 238.15524291992188 13880.9560546875 282.1476745605469 37483.62109375 295.08367919921875 9216.2392578125 322.97137451171875 7926.83447265625 465.2289123535156 10981.8369140625 509.2136535644531 37736.25 527.222900390625 16883.646484375 1029.3179931640625 8323.111328125 1051.4112548828125 15600.1220703125 END IONS BEGIN IONS TITLE=CCMSLIB00011906873 PEPMASS=326.080261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Obscurolide A1 [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC(C=CC1C(CC(=O)O1)NC2=CC=C(C=C2)C(=O)O)O INCHI=InChI=1S/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20) INCHIAUX=IZSWILLJDXDGDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906873 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906873 SCANS=1640 53.1566276550293 2955.5078125 56.91987228393555 3436.75634765625 72.57882690429688 3277.67431640625 91.05452728271484 5058.701171875 92.0495376586914 71191.53125 92.41277313232422 3682.154052734375 109.02884674072266 5634.62353515625 109.06482696533203 6339.87939453125 132.08114624023438 10737.4951171875 135.03179931640625 57553.33984375 135.044189453125 10587.787109375 136.03953552246094 39388.578125 158.0970001220703 13080.78125 184.1133270263672 11238.859375 186.0919647216797 5516.66015625 186.7051544189453 4100.478515625 202.08717346191406 4423.0185546875 202.1239013671875 4917.8486328125 221.76055908203125 7856.25048828125 221.78567504882812 7740.90673828125 246.11349487304688 62626.90234375 283.7219543457031 4183.78955078125 290.1034240722656 107364.5625 END IONS BEGIN IONS TITLE=CCMSLIB00011906874 PEPMASS=333.135714 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Fumigaclavine A [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC1CN(C2CC3=CNC4=CC=CC(=C34)C2C1OC(=O)C)C INCHI=InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3 INCHIAUX=GJSSYQDXZLZOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906874 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906874 SCANS=4905 54.597442626953125 2854.796875 59.70303726196289 2887.91162109375 86.58350372314453 3312.17578125 96.95262908935547 4934.26708984375 96.9591293334961 77372.7890625 112.98442077636719 10196.703125 194.31735229492188 3505.704833984375 200.67576599121094 3363.2197265625 215.7222442626953 3139.701416015625 220.11419677734375 3661.14453125 224.83792114257812 5240.78857421875 252.99154663085938 5621.6904296875 265.14801025390625 222629.296875 266.9861755371094 12933.4990234375 332.9733581542969 17611.7421875 333.07489013671875 4315.00634765625 END IONS BEGIN IONS TITLE=CCMSLIB00011906875 PEPMASS=464.257202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Antibiotic PF 1052 [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CCC(C)C1C(=O)C(=C(C2C(C=CC3C2C(CC(C3)C)C)C4(C(O4)C)C)O)C(=O)N1C INCHI=InChI=1S/C26H39NO4/c1-8-14(3)22-24(29)21(25(30)27(22)7)23(28)20-18(26(6)16(5)31-26)10-9-17-12-13(2)11-15(4)19(17)20/h9-10,13-20,22,28H,8,11-12H2,1-7H3 INCHIAUX=NPWKEUKXVOMELT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906875 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906875 SCANS=6250 66.12128448486328 3158.533203125 78.67831420898438 3975.5478515625 121.2735366821289 3635.760498046875 123.3095703125 3621.0205078125 168.10205078125 12794.9658203125 196.0966796875 8815.1591796875 220.70062255859375 3527.8291015625 224.83267211914062 8336.83984375 229.53543090820312 3803.359375 322.6300354003906 3560.30029296875 340.9841613769531 4081.0205078125 428.28057861328125 72465.578125 429.2808837890625 6785.6396484375 464.25885009765625 4072.685546875 END IONS BEGIN IONS TITLE=CCMSLIB00011906876 PEPMASS=563.23251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Chaetoglobosin A [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC1CC=CC2C3C(O3)(C(C4C2(C(=O)C=CC(=O)C(C(=C1)C)O)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C INCHI=InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38) INCHIAUX=OUMWCYMRLMEZJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906876 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906876 SCANS=4513 83.06150817871094 4321.55810546875 94.9283218383789 4519.7431640625 110.12821960449219 3881.939208984375 122.54664611816406 3795.85693359375 219.228271484375 9704.8583984375 219.2554168701172 19611.517578125 231.47943115234375 4084.7939453125 284.77655029296875 4023.10107421875 303.1528625488281 4875.10205078125 367.0208435058594 4394.52392578125 546.1475830078125 4090.63134765625 END IONS BEGIN IONS TITLE=CCMSLIB00011906877 PEPMASS=401.043518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Cladospirone bisepoxide [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=C1=CC2=C3C(=C1)OC4(C5C(O5)C(C67C4(O6)C(=O)C=CC7O)O)OC3=CC=C2 INCHI=InChI=1S/C20H14O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12,15-17,21,23H INCHIAUX=AUWGMDYISSBOED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906877 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906877 SCANS=3016 79.74243927001953 3446.898681640625 97.12551879882812 3550.976318359375 112.98469543457031 8362.021484375 113.76518249511719 4272.3544921875 159.0445098876953 16980.20703125 196.25367736816406 3668.01416015625 202.23793029785156 4346.05322265625 218.85861206054688 3435.156982421875 224.83319091796875 7686.6435546875 244.90647888183594 3561.544189453125 270.1364440917969 3309.71484375 276.9908142089844 4347.6064453125 302.4741516113281 3898.781005859375 308.34625244140625 3907.59130859375 318.028076171875 4014.287109375 END IONS BEGIN IONS TITLE=CCMSLIB00011906878 PEPMASS=595.24306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Geldanamycin [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC INCHI=InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35) INCHIAUX=QTQAWLPCGQOSGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906878 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906878 SCANS=4520 59.69834899902344 4788.615234375 75.4886474609375 4500.36181640625 83.01266479492188 15189.7958984375 91.83688354492188 4127.37890625 97.06485748291016 6172.35986328125 116.04959106445312 33420.83984375 117.99398803710938 4143.638671875 133.06387329101562 4233.86328125 135.080810546875 5050.041015625 139.03929138183594 13078.212890625 142.06552124023438 31142.984375 148.076171875 23605.33984375 153.09117126464844 7012.3095703125 178.063232421875 13209.84375 179.07090759277344 7444.2880859375 191.05865478515625 6766.84619140625 193.37164306640625 6034.5703125 212.4524383544922 5026.50830078125 217.71945190429688 12061.314453125 217.74583435058594 35621.1171875 278.1179504394531 9132.3173828125 303.16546630859375 9732.416015625 320.11810302734375 13101.1298828125 321.1270751953125 7888.880859375 337.1819152832031 5174.6416015625 380.18829345703125 7531.78955078125 483.2644348144531 5612.24365234375 484.2516174316406 29003.642578125 485.24652099609375 5006.3095703125 527.2548217773438 90536.1484375 528.258544921875 19456.15234375 549.236083984375 19046.96484375 562.35888671875 5098.72509765625 END IONS BEGIN IONS TITLE=CCMSLIB00011906879 PEPMASS=1059.567698 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Elaiophylin [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CCC1C(OC(CC1OC2CC(C(C(O2)C)O)O)(C(C)C(C(C)C3C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O3)C)C(C)C(C(C)C4(CC(C(C(O4)C)CC)OC5CC(C(C(O5)C)O)O)O)O)C)O)O)C INCHI=InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3 INCHIAUX=OSERMIPXNLXAPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906879 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906879 SCANS=5107 132.41305541992188 6588.47412109375 224.82354736328125 8886.927734375 224.84423828125 10919.447265625 323.8645935058594 6855.45703125 371.67620849609375 6068.07421875 765.513427734375 7316.796875 END IONS BEGIN IONS TITLE=CCMSLIB00011906880 PEPMASS=428.247672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Undecylprodigiosin HCl [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CCCCCCCCCCCC1=CC=C(N1)C=C2C(=CC(=N2)C3=CC=CN3)OC INCHI=InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3 INCHIAUX=HIYSWASSDOXZLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906880 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906880 SCANS=5833 50.5939826965332 3334.068603515625 58.15151596069336 3226.7001953125 61.34394836425781 3854.51953125 80.66800689697266 3651.633544921875 89.02342224121094 4125.75439453125 108.4544677734375 4224.8115234375 110.4061279296875 3821.708251953125 112.89359283447266 3599.059326171875 125.74881744384766 3395.837646484375 212.7602081298828 4004.300537109375 220.80235290527344 15957.4765625 255.36471557617188 3362.934326171875 368.9781188964844 4747.71533203125 377.24566650390625 13523.041015625 392.2699890136719 12693.7265625 428.2717590332031 3631.436767578125 428.9750061035156 5957.81103515625 END IONS BEGIN IONS TITLE=CCMSLIB00011906941 PEPMASS=259.118866 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Agistatin B [M+FA-]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CCC1CCC2C3(C1OC(O2)CC3O)O INCHI=InChI=1S/C11H18O4/c1-2-6-3-4-8-11(13)7(12)5-9(14-8)15-10(6)11/h6-10,12-13H,2-5H2,1H3 INCHIAUX=VPNRLNAIVJHRND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906941 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906941 SCANS=1327 55.53786849975586 3415.137451171875 61.15694046020508 3125.20166015625 61.90288543701172 3135.646240234375 86.31700134277344 2995.845703125 102.94725799560547 16864.08984375 112.42232513427734 3290.5439453125 146.9379119873047 12585.115234375 154.99200439453125 10276.4013671875 174.9981231689453 9186.1591796875 222.75439453125 3362.7138671875 224.7925262451172 6493.21533203125 233.3232421875 3320.293212890625 END IONS BEGIN IONS TITLE=CCMSLIB00011906942 PEPMASS=1145.420115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box4_Pool_20230522190616_20230524152144.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Echinomycin [M+FA-]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C INCHI=InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65) INCHIAUX=AUJXLBOHYWTPFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906942 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906942 SCANS=4753 79.12388610839844 6933.080078125 89.87287139892578 8896.9345703125 123.05523681640625 31969.509765625 124.99922180175781 7891.646484375 130.08633422851562 42644.93359375 131.4453887939453 6952.275390625 141.1397247314453 9440.115234375 153.06626892089844 32821.66015625 155.06106567382812 9472.720703125 183.11358642578125 12997.0390625 185.03817749023438 67850.6640625 198.0669708251953 83522.4453125 211.1096954345703 7014.693359375 212.04591369628906 26102.71875 213.12490844726562 20952.244140625 221.24945068359375 8414.689453125 223.0981903076172 15836.90234375 224.83522033691406 11127.27734375 224.8576202392578 8039.4619140625 238.15560913085938 26749.205078125 251.0943603515625 14313.9921875 256.07757568359375 10353.2529296875 282.1461486816406 48761.44140625 353.38690185546875 6866.88916015625 412.2829895019531 7976.76318359375 465.2231750488281 16150.6953125 497.0048828125 7738.63720703125 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ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Obscurolide A1 [M+FA-]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" SMILES=CC(C=CC1C(CC(=O)O1)NC2=CC=C(C=C2)C(=O)O)O INCHI=InChI=1S/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20) INCHIAUX=IZSWILLJDXDGDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011906944 USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906944 SCANS=1645 69.3912124633789 3501.502685546875 72.93800354003906 3099.691650390625 92.04905700683594 4640.01513671875 96.93274688720703 3419.023193359375 102.5635986328125 3611.02197265625 135.03106689453125 5191.75244140625 148.5731201171875 4046.159423828125 221.836669921875 3465.31591796875 224.8075408935547 6549.236328125 224.83026123046875 4780.29638671875 290.10162353515625 3776.4814453125 END IONS BEGIN IONS TITLE=CCMSLIB00011906945 PEPMASS=573.260667 CHARGE=1 MSLEVEL=2 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USI=mzspec:GNPS:TUEBINGEN-NATURAL-PRODUCT-COLLECTION:accession:CCMSLIB00011906883 SCANS=5636 60.25863265991211 4984.83935546875 85.9008560180664 5713.8740234375 88.6122055053711 4797.42431640625 91.48332214355469 4400.39453125 136.24794006347656 6834.17578125 142.28167724609375 5314.3896484375 220.10281372070312 5992.52197265625 220.4652557373047 22606.65234375 347.29864501953125 5406.74609375 445.18914794921875 5050.38525390625 451.5084228515625 5819.6640625 567.6446533203125 5382.85498046875 569.8173217773438 6592.2060546875 END IONS BEGIN IONS TITLE=CCMSLIB00011906884 PEPMASS=932.218933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=24fdc39c38e843f8911db0ee97a1e637/Box7_Pool_20230524162915.mzML SEQ=*..* IONMODE=Negative ORGANISM=TUEBINGEN-NATURAL-PRODUCT-COLLECTION NAME=Simocyclinone D4 [M+Cl]- PI=Daniel Petras DATACOLLECTOR="Christian Geibel, Giovanni Andrea Vitale" 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