BEGIN IONS TITLE=CCMSLIB00013576096 PEPMASS=155.033798 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=2,3-dihydroxy-benzoic acid (known structural isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=C(C(=C1)O)O)C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576096 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576096 SCANS=562 50.01285934448242 774.7205810546875 62.29535675048828 1097.2315673828125 65.03588104248047 1598.242919921875 65.03933715820312 40691.78125 66.0613784790039 952.9307250976562 72.9377212524414 4719.458984375 81.03401184082031 5107.4580078125 83.05026245117188 1246.3013916015625 90.94820404052734 5191.4169921875 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ORGANISM=CMMC-FOOD-BIOMARKERS NAME=2,3-dihydroxy-benzoic acid (known structural isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=C(C(=C1)O)O)C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576097 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576097 SCANS=1062 53.03954315185547 4996.6943359375 59.947330474853516 1124.3104248046875 59.950294494628906 1252.65087890625 65.03927612304688 2056.20166015625 68.99774932861328 9876.0361328125 69.29327392578125 1301.6239013671875 72.93780517578125 5267.1513671875 76.67479705810547 1634.0426025390625 81.03407287597656 94922.6796875 90.9481430053711 5713.18505859375 92.54864501953125 2856.614990234375 92.55362701416016 2114.83642578125 96.02108001708984 4753.31396484375 99.04449462890625 1992.923828125 101.68804168701172 1540.360107421875 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ORGANISM=CMMC-FOOD-BIOMARKERS NAME=2-acetyl-2-thiazoline (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)C1=NCCS1 INCHI=InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3 INCHIAUX=FZOZFDAMVVEZSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576100 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576100 SCANS=339 53.76934051513672 1624.760498046875 58.98320770263672 4528.7490234375 58.99574661254883 41233.60546875 58.99855422973633 3244.502685546875 59.715084075927734 1418.801025390625 61.011436462402344 31970.5 77.99957275390625 2169.48486328125 84.04495239257812 26486.796875 85.02891540527344 2943.121337890625 87.00453186035156 41828.12890625 88.02233123779297 11090.5908203125 92.5481948852539 3318.693603515625 96.00991821289062 9580.6162109375 97.00796508789062 6938.80029296875 98.51248168945312 7004.23828125 102.00270080566406 3684.661865234375 102.00799560546875 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SMILES=CC(=O)C1=NCCS1 INCHI=InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3 INCHIAUX=FZOZFDAMVVEZSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576101 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576101 SCANS=989 58.99579620361328 6414.68212890625 60.57783889770508 1110.340087890625 61.01142120361328 5414.1572265625 64.41381072998047 1413.0406494140625 66.49146270751953 1660.6610107421875 66.5920639038086 1209.3394775390625 68.99410247802734 1805.3486328125 69.31016540527344 1088.258056640625 72.93778228759766 1433.0050048828125 73.96825408935547 1176.9307861328125 74.09689331054688 1311.2269287109375 77.99942016601562 3901.82666015625 84.04496002197266 12551.361328125 85.02857208251953 1487.9154052734375 86.00666809082031 4100.998046875 86.50582122802734 2625.344970703125 87.00453186035156 78609.8203125 88.02210235595703 1397.2347412109375 89.50701141357422 1663.0205078125 92.552734375 1855.7498779296875 95.04959869384766 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=2-aminophenol (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C(=C1)N)O INCHI=InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 INCHIAUX=CDAWCLOXVUBKRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576102 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576102 SCANS=213 51.23973846435547 12355.6796875 56.139278411865234 11444.4375 63.023826599121094 12313.1533203125 65.03583526611328 31917.814453125 65.03934478759766 905934.0625 66.99720764160156 14290.453125 67.05499267578125 30542.861328125 82.06575012207031 126102.453125 87.00450134277344 169462.59375 92.0381088256836 55680.0546875 92.04996490478516 7271614.0 92.55205535888672 66624.21875 93.03392028808594 316820.03125 96.00981140136719 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181.05209350585938 46288.30078125 181.05967712402344 32312.36328125 181.08566284179688 7022248.5 181.1193389892578 41230.9453125 181.14891052246094 4481.52783203125 181.15478515625 5076.1298828125 181.166259765625 3836.660400390625 195.10121154785156 66783.953125 223.0961151123047 401283.34375 241.10655212402344 235870.578125 254.17575073242188 2954.685791015625 END IONS BEGIN IONS TITLE=CCMSLIB00013576105 PEPMASS=258.133392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-Carboxy-4-methyl-5-propyl-2-furanpropionate (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C INCHI=InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=WMCQWXZMVIETAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576105 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576105 SCANS=2364 50.3868522644043 1021.7232055664062 50.619476318359375 1143.1043701171875 71.04969024658203 2353.904541015625 79.44855499267578 1188.6005859375 92.54908752441406 5592.8125 94.8133316040039 1218.652099609375 95.08606719970703 2267.2138671875 113.02383422851562 1699.1031494140625 121.064697265625 2019.006591796875 135.08013916015625 4228.23681640625 137.09690856933594 1553.5223388671875 139.0387420654297 13340.8486328125 152.04693603515625 2445.66796875 153.05435180664062 14010.3505859375 163.07522583007812 22695.943359375 177.09027099609375 2267.78271484375 181.08560180664062 681279.0625 181.11831665039062 4180.353515625 195.10153198242188 7000.0244140625 223.07394409179688 3585.25732421875 223.09608459472656 119285.90625 241.0863494873047 1290.5421142578125 241.1065216064453 77709.796875 244.210693359375 1268.6094970703125 261.087158203125 1510.951171875 268.96990966796875 1457.2147216796875 277.6700134277344 1649.971435546875 END IONS BEGIN IONS TITLE=CCMSLIB00013576106 PEPMASS=196.060333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC(=C1)O)C(=O)NCC(=O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576106 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576106 SCANS=669 50.01603698730469 2535.796142578125 55.018516540527344 5428.25439453125 61.878440856933594 1741.3560791015625 65.03581237792969 2406.37890625 65.03929138183594 56819.015625 65.04196166992188 862.5529174804688 67.05790710449219 1411.6881103515625 68.99736022949219 2072.806884765625 76.03118896484375 2075.177978515625 79.01844787597656 2625.33984375 88.88145446777344 1773.7529296875 92.54979705810547 11940.865234375 93.03366088867188 17633.544921875 105.21903228759766 1876.79541015625 106.95633697509766 2436.75244140625 107.04920196533203 4833.36181640625 111.04423522949219 565426.3125 121.00497436523438 11842.5595703125 121.0102767944336 32829.44921875 121.02848815917969 4896442.5 121.03620910644531 95691.125 121.03828430175781 125027.5859375 121.0423812866211 35963.03125 121.04703521728516 27183.109375 121.05218505859375 7629.62890625 121.06226348876953 5503.0654296875 121.07245635986328 2413.88427734375 144.98263549804688 3316.564453125 144.9965362548828 2726.577880859375 149.96142578125 3487.45849609375 150.05416870117188 10366.927734375 167.97171020507812 3244.75244140625 172.97779846191406 3181.314208984375 178.04959106445312 9715.9833984375 194.1178436279297 5371.1015625 196.06019592285156 46387.296875 215.3152618408203 1725.4609375 END IONS BEGIN IONS TITLE=CCMSLIB00013576107 PEPMASS=131.070404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-methyl-2-oxovaleric acid (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(=O)C(=O)O INCHI=InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=JVQYSWDUAOAHFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576107 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576107 SCANS=803 53.0029296875 1305.533935546875 55.91857147216797 890.56298828125 57.92405700683594 775.4323120117188 67.05477142333984 1265.1158447265625 71.04987335205078 41766.45703125 72.08136749267578 2434.76171875 76.51568603515625 1284.7322998046875 77.99919891357422 1676.632568359375 79.01829528808594 1076.0943603515625 83.58898162841797 903.3276977539062 85.52085876464844 2445.492431640625 87.00457000732422 42427.97265625 87.505859375 5491.6494140625 88.004638671875 3496.580810546875 88.02371215820312 5895.06494140625 92.551513671875 1404.76416015625 96.0097427368164 14231.423828125 96.51021575927734 3195.074462890625 97.01004791259766 8647.51953125 97.02840423583984 3881.717041015625 98.51258850097656 9381.1005859375 99.5124282836914 3733.745849609375 106.01469421386719 2425.10791015625 108.5177001953125 2200.1572265625 110.12452697753906 1202.174560546875 113.05958557128906 1227.76416015625 113.95723724365234 1145.6220703125 113.96393585205078 13556.396484375 114.10209655761719 2015.1868896484375 121.35250091552734 973.5068969726562 131.06924438476562 3734.36865234375 131.97422790527344 24205.62890625 133.9747772216797 1241.6785888671875 END IONS BEGIN IONS TITLE=CCMSLIB00013576108 PEPMASS=339.106964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-p-coumaroylquinic acid (known structural isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O INCHI=InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 INCHIAUX=BMRSEYFENKXDIS-QHAYPTCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576108 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576108 SCANS=1229 56.92266082763672 51563.6953125 62.42008590698242 50538.34765625 65.03948211669922 221597.546875 85.00384521484375 53954.71484375 87.50526428222656 49262.41796875 91.04887390136719 107942.4296875 91.0546875 2660690.5 92.54856872558594 89850.859375 92.55327606201172 55509.30859375 95.04985809326172 69745.8515625 96.63825225830078 45199.6796875 101.10506439208984 45578.90625 119.04926300048828 11107241.0 131.36790466308594 47135.16015625 147.01953125 380842.4375 147.0246124267578 223910.359375 147.0438690185547 58794300.0 147.06321716308594 360723.0625 147.0682830810547 419690.84375 147.07481384277344 135135.34375 147.08152770996094 78120.3125 206.4440155029297 53223.984375 214.1669158935547 58339.58203125 END IONS BEGIN IONS TITLE=CCMSLIB00013576109 PEPMASS=361.088623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-p-coumaroylquinic acid (known structural isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O INCHI=InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 INCHIAUX=BMRSEYFENKXDIS-QHAYPTCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576109 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576109 SCANS=1233 50.276222229003906 3347.3671875 69.32061767578125 2891.744384765625 91.05416870117188 3926.124755859375 92.54821014404297 20846.77734375 92.55451965332031 6990.9658203125 98.65245819091797 3562.927978515625 119.04914855957031 23326.189453125 128.31492614746094 3053.748291015625 128.4154815673828 3713.659423828125 138.92648315429688 3321.093505859375 144.51792907714844 3573.8642578125 147.0438690185547 125438.8671875 165.49221801757812 3374.39599609375 169.02569580078125 93459.4296875 169.047119140625 3797.3056640625 179.03126525878906 8354.12109375 179.56552124023438 3387.5068359375 187.0365753173828 7403.97509765625 197.02420043945312 6646.74365234375 197.04185485839844 88430.390625 209.80313110351562 3590.625 215.05233764648438 99839.3984375 215.0697479248047 2471.43603515625 259.1128234863281 3282.453857421875 315.0832824707031 26622.615234375 325.0675048828125 9757.0556640625 330.9497985839844 3346.466552734375 331.0794372558594 4196.6630859375 343.0778503417969 100384.0234375 361.0885925292969 531112.625 END IONS BEGIN IONS TITLE=CCMSLIB00013576110 PEPMASS=167.070053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)C[C@@H](C(=O)O)O 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)/t8-/m0/s1 INCHIAUX=VOXXWSYKYCBWHO-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576110 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576110 SCANS=1632 51.4637565612793 1302.5169677734375 51.820343017578125 1190.4571533203125 53.003173828125 1670.98828125 55.599205017089844 1534.9102783203125 56.96562957763672 5207.4619140625 65.03933715820312 249264.046875 74.09709167480469 2205.165771484375 79.31013488769531 1473.0810546875 83.04975891113281 7319.20556640625 84.96023559570312 112489.8984375 91.05463409423828 3201.71533203125 92.55225372314453 2180.84521484375 93.0277099609375 2356.8955078125 93.02928924560547 2199.920654296875 93.03389739990234 147779.578125 93.0703353881836 6456.02734375 94.34149932861328 2193.72705078125 95.04962158203125 5465.8779296875 102.9635009765625 2038.8543701171875 102.9706039428711 66023.0078125 110.0361099243164 3291.016845703125 111.0098648071289 3354.4990234375 111.02819061279297 25172.564453125 111.03178405761719 22146.74609375 111.04428100585938 4231376.5 111.06037902832031 25439.435546875 111.07421112060547 3416.571533203125 113.04827117919922 6885.91455078125 120.97199249267578 3602.721923828125 120.98087310791016 114229.078125 121.03974151611328 5348.54248046875 121.06483459472656 9496.4970703125 121.08452606201172 2993.06396484375 123.0442123413086 2013.8468017578125 125.98617553710938 3858.9970703125 134.05941772460938 9283.166015625 138.03106689453125 4228.60302734375 138.24205017089844 1770.886474609375 138.99114990234375 32132.744140625 139.0389862060547 68351.53125 139.05328369140625 2730.4580078125 139.07516479492188 794174.875 143.9964141845703 22150.181640625 162.00701904296875 3189.826416015625 167.04098510742188 5153.81494140625 167.07008361816406 930039.375 167.09979248046875 6127.0810546875 185.32310485839844 1676.232421875 END IONS BEGIN IONS TITLE=CCMSLIB00013576111 PEPMASS=184.096773 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)C[C@@H](C(=O)O)O 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)/t8-/m0/s1 INCHIAUX=VOXXWSYKYCBWHO-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576111 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576111 SCANS=436 50.08567810058594 843.61328125 51.19501495361328 800.0213012695312 55.01857376098633 950.1296997070312 58.578609466552734 1243.10546875 64.09495544433594 1136.6690673828125 67.05474853515625 3659.234619140625 68.03390502929688 1065.4788818359375 69.07047271728516 1368.735595703125 72.12100982666016 1015.8799438476562 72.93763732910156 1366.4979248046875 85.06501770019531 1356.630859375 90.94773864746094 1963.6051025390625 92.54733276367188 2421.54833984375 92.55326843261719 3239.199462890625 94.93970489501953 2051.653076171875 95.04963684082031 12065.9169921875 96.0809097290039 4673.55859375 108.95886993408203 1552.17333984375 113.05961608886719 2478.986328125 113.96382141113281 4294.03125 114.96515655517578 3541.40380859375 116.82131958007812 1117.6639404296875 118.87294006347656 1115.7122802734375 124.07574462890625 65497.40625 124.08336639404297 1212.5498046875 124.08497619628906 2035.3875732421875 131.07003784179688 4252.18603515625 131.97410583496094 7079.75439453125 132.97625732421875 6497.7216796875 142.08628845214844 9011.53515625 148.9492950439453 1470.095947265625 159.96884155273438 1550.7484130859375 160.97183227539062 3144.335693359375 166.08653259277344 7136.3935546875 166.96005249023438 7333.486328125 184.0966033935547 61938.72265625 184.1135711669922 1875.38037109375 END IONS BEGIN IONS TITLE=CCMSLIB00013576112 PEPMASS=139.075029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=4-Ethylcatechol (known structural isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC1=CC(=C(C=C1)O)O INCHI=InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 INCHIAUX=HFLGBNBLMBSXEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576112 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576112 SCANS=1642 50.105377197265625 870.5353393554688 51.88074493408203 889.1946411132812 53.69645690917969 754.3450317382812 53.94615173339844 792.7731323242188 56.765716552734375 978.8065185546875 56.965576171875 8151.94091796875 65.03932189941406 9493.271484375 92.54822540283203 1548.0382080078125 92.55322265625 1511.1339111328125 93.03388214111328 2968.586181640625 102.0753402709961 891.1499633789062 111.04425048828125 118806.5234375 111.05070495605469 1703.004638671875 115.23464965820312 892.8380737304688 115.35791778564453 882.6475219726562 116.00201416015625 1907.6221923828125 119.3773193359375 906.9810180664062 119.97244262695312 942.0195922851562 121.0283203125 1882.6466064453125 122.06835174560547 2446.317138671875 128.09336853027344 980.83837890625 131.9739990234375 1742.110107421875 139.03851318359375 3083.484130859375 139.0751495361328 10712.7578125 END IONS BEGIN IONS TITLE=CCMSLIB00013576113 PEPMASS=146.092286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=4-Guanidinobutanoic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(CC(=O)O)CN=C(N)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576113 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576113 SCANS=205 57.57233428955078 51799.44921875 57.89729309082031 49254.58203125 58.040000915527344 53530.2421875 60.053585052490234 112547.9921875 60.05643844604492 1452315.625 60.081607818603516 680138.0625 62.21003341674805 53569.87890625 64.57051086425781 53540.17578125 65.80650329589844 47348.25 69.03430938720703 320636.59375 74.78388977050781 54645.81640625 83.0608139038086 191677.9375 86.06058502197266 7412014.5 87.04457092285156 13927249.0 92.54978942871094 145346.96875 104.07090759277344 3219770.75 105.05506896972656 108578.59375 109.82426452636719 63968.546875 110.86940002441406 64305.38671875 111.05557250976562 1648557.625 128.08181762695312 2937503.0 128.0914306640625 122662.0703125 129.06578063964844 918360.25 146.0616455078125 79703.2578125 146.06849670410156 181232.921875 146.09226989746094 27560068.0 146.11705017089844 5499541.5 END IONS BEGIN IONS TITLE=CCMSLIB00013576114 PEPMASS=181.049194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=4-Hydroxyphenylpyruvic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1CC(=O)C(=O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576114 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576114 SCANS=229 53.03944778442383 26868.78515625 55.01845169067383 5266.69091796875 55.05514144897461 4041.056640625 57.03434753417969 21983.4765625 65.039306640625 12008.0693359375 69.03435516357422 16154.80078125 73.02891540527344 4109.85498046875 79.05474853515625 4696.73828125 82.94002532958984 55203.96875 85.02366638183594 4100.54443359375 85.0289306640625 97988.15625 86.03663635253906 9286.517578125 87.04466247558594 6121.40478515625 91.05467224121094 30269.388671875 91.94342041015625 17407.796875 92.54754638671875 14003.21875 92.55394744873047 13373.5693359375 92.92420959472656 87886.5234375 93.03392791748047 22713.044921875 93.9319839477539 9275.1982421875 94.93368530273438 6947.837890625 94.93983459472656 126338.9375 94.94440460205078 2782.48486328125 96.95558166503906 18040.23828125 104.01656341552734 7555.125 106.5052490234375 3087.611083984375 106.93976593017578 130143.703125 106.95616912841797 3605.4033203125 107.04923248291016 34964.7890625 108.93987274169922 10976.68359375 108.9428482055664 6452.978515625 108.95536804199219 1759347.5 108.97067260742188 12857.10546875 108.98947143554688 3571.25244140625 111.04429626464844 273941.59375 111.05062103271484 3827.54345703125 111.05565643310547 4591.42333984375 111.96894836425781 5486.55908203125 114.06278991699219 3363.64404296875 117.03368377685547 6778.345703125 119.04906463623047 11758.1435546875 119.93803405761719 12226.1220703125 119.9473648071289 10001.416015625 119.99164581298828 13126.1103515625 122.93437194824219 26200.607421875 122.97077178955078 52990.578125 124.94988250732422 22134.62890625 125.01631164550781 3276.1572265625 129.97921752929688 6207.9150390625 132.95497131347656 127313.1875 132.97076416015625 4647.9931640625 134.93600463867188 4772.560546875 134.9706573486328 1114443.75 135.04397583007812 137415.375 135.96865844726562 11269.7021484375 136.95059204101562 4284.01123046875 136.9862518310547 7028.54443359375 137.0594482421875 7395.57373046875 138.965576171875 57782.953125 139.01600646972656 4118.7412109375 139.038818359375 426095.65625 145.95310974121094 10594.5166015625 150.9655303955078 9204.013671875 152.72364807128906 3275.69384765625 152.944580078125 54423.1328125 152.955810546875 4729.43896484375 152.98109436035156 83653.6328125 162.96588134765625 20978.384765625 163.0386962890625 64563.11328125 163.9637908935547 90658.9296875 180.97598266601562 821140.9375 181.00852966308594 48490.6171875 181.04876708984375 19825.43359375 181.07154846191406 18564.6796875 181.10594177246094 7241.07275390625 END IONS BEGIN IONS TITLE=CCMSLIB00013576115 PEPMASS=198.075901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1CC(=O)C(=O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576115 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576115 SCANS=207 60.53756332397461 22797.037109375 64.00944519042969 25624.96484375 65.03941345214844 89803.6328125 67.54601287841797 28124.162109375 77.03936004638672 25504.568359375 77.36384582519531 29024.01171875 79.05477142333984 177893.90625 81.03400421142578 37416.2734375 82.53751373291016 37501.4609375 85.02889251708984 170266.359375 89.03927612304688 52080.6171875 91.03927612304688 59737.046875 91.05476379394531 233130.890625 92.55220031738281 41000.85546875 93.03388214111328 383609.75 94.35987091064453 28137.25 95.04972076416016 53381.2734375 97.02875518798828 105083.9296875 106.06539916992188 676506.5625 107.04940032958984 3373620.5 107.05987548828125 39174.46484375 109.02855682373047 291813.84375 109.06465911865234 28115.271484375 111.04427337646484 2441715.75 111.05552673339844 37603.50390625 115.03910064697266 36512.08984375 117.03338623046875 50890.0703125 119.04908752441406 195556.125 123.04409790039062 106221.0390625 125.05970001220703 45275.8828125 127.03881072998047 150722.84375 134.0501251220703 64390.7265625 134.05995178222656 975901.5 135.04391479492188 7164927.0 137.05947875976562 232272.34375 138.48313903808594 32488.4140625 139.03878784179688 8539975.0 145.04965209960938 188720.375 147.2912139892578 30863.9296875 152.04489135742188 140052.5 152.07041931152344 20530166.0 153.00860595703125 32572.42578125 153.0545196533203 45791.9140625 163.0246124267578 55881.0625 163.03872680664062 1741062.0 163.05862426757812 188609.28125 181.0492401123047 6753715.0 198.0570068359375 52695.3203125 198.07589721679688 2139129.0 198.0947723388672 58999.41796875 END IONS BEGIN IONS TITLE=CCMSLIB00013576118 PEPMASS=192.06548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=5-Hydroxyindole-3-acetic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576118 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576118 SCANS=954 50.52174758911133 1224.6907958984375 51.02385330200195 2537.61865234375 58.44458770751953 1761.904541015625 59.538734436035156 1558.1962890625 63.02420425415039 1762.967041015625 65.03955841064453 4903.87158203125 65.58464050292969 1760.4884033203125 89.0395736694336 2406.65673828125 91.05453491210938 22596.1015625 92.55142211914062 4124.755859375 96.22160339355469 1773.2901611328125 103.05431365966797 2070.8544921875 103.0809326171875 2152.0517578125 105.0337905883789 9532.6435546875 116.04935455322266 2392.4208984375 117.05721282958984 17922.82421875 118.03446197509766 2584.674560546875 118.05653381347656 4236.71435546875 118.06522369384766 120433.703125 119.04926300048828 136979.328125 128.01931762695312 8921.87890625 128.0491485595703 10270.3603515625 133.05213928222656 7229.6845703125 146.01519775390625 6664.919921875 146.02183532714844 5351.0263671875 146.02862548828125 17883.75 146.03550720214844 36088.74609375 146.0410919189453 31437.43359375 146.05987548828125 6161138.0 146.0789031982422 29051.544921875 146.084228515625 38057.1328125 146.09104919433594 14834.734375 146.0979461669922 7697.3203125 146.10569763183594 2355.108642578125 146.1112518310547 6254.55810546875 147.0644073486328 2890.0361328125 150.00791931152344 5335.29638671875 164.07093811035156 4341.92822265625 168.0181121826172 4682.08740234375 173.02381896972656 4280.97802734375 192.0652618408203 502955.5 192.13751220703125 2207.29296875 END IONS BEGIN IONS TITLE=CCMSLIB00013576119 PEPMASS=214.047151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=5-Hydroxyindole-3-acetic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576119 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576119 SCANS=971 51.69001770019531 1395.99658203125 57.65414047241211 1437.4677734375 60.30324172973633 1153.3648681640625 78.78836059570312 1416.6634521484375 92.55088806152344 4328.83349609375 95.04964447021484 14569.2060546875 105.0452880859375 3902.220947265625 128.9511260986328 1430.5753173828125 131.053955078125 1548.573486328125 134.31260681152344 1674.5621337890625 141.00054931640625 21216.060546875 146.9613800048828 1894.256103515625 154.70245361328125 1616.582275390625 158.02655029296875 12595.59375 178.40798950195312 1628.70361328125 185.54434204101562 1533.9986572265625 214.04698181152344 35776.55859375 END IONS BEGIN IONS TITLE=CCMSLIB00013576120 PEPMASS=209.091802 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=5-Hydroxyindole-3-acetic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576120 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576120 SCANS=960 51.20307922363281 1346.9068603515625 61.311824798583984 1522.6334228515625 63.02396011352539 1566.3541259765625 65.03948211669922 2605.16845703125 72.69320678710938 1435.6517333984375 84.9599838256836 1766.083740234375 91.05461883544922 3311.637451171875 92.548828125 1862.47265625 92.5538101196289 1763.143310546875 117.05696105957031 2865.419921875 118.06521606445312 21131.814453125 119.04925537109375 20450.740234375 146.02175903320312 3798.365234375 146.0355682373047 14305.306640625 146.04112243652344 12890.1259765625 146.0598602294922 2407228.75 146.08424377441406 15812.93359375 146.10459899902344 3554.517578125 163.05799865722656 7300.2314453125 164.818115234375 1855.2144775390625 192.02859497070312 5232.6357421875 192.06524658203125 781698.25 192.10179138183594 5006.30908203125 END IONS BEGIN IONS TITLE=CCMSLIB00013576121 PEPMASS=128.070709 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=5-Methylfurfural (known structural isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=CC=C(O1)C=O INCHI=InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 INCHIAUX=OUDFNZMQXZILJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576121 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576121 SCANS=373 51.698490142822266 751.414794921875 52.33143997192383 727.3090209960938 55.05481719970703 4104.75830078125 58.02928924560547 2816.716552734375 63.493412017822266 855.4711303710938 65.03907012939453 984.4485473632812 71.04985809326172 38902.7578125 72.08148193359375 68759.7578125 72.08731079101562 1370.4444580078125 73.16609191894531 1178.03125 73.88742065429688 1014.6593627929688 82.06544494628906 4351.236328125 83.08587646484375 1188.83544921875 83.42020416259766 877.693603515625 86.0062255859375 2882.08349609375 86.02381896972656 1017.2119750976562 86.06057739257812 1748.9139404296875 92.55262756347656 1284.271240234375 100.02421569824219 3050.5703125 100.07606506347656 23598.20703125 105.00310516357422 5123.4970703125 110.0318374633789 1304.3553466796875 118.03484344482422 5136.57861328125 118.08631896972656 3718.771484375 120.18046569824219 956.63818359375 123.01364135742188 5329.740234375 128.01876831054688 6090.53759765625 128.04193115234375 1739.5921630859375 128.07029724121094 13099.0458984375 128.08131408691406 2766.7490234375 128.105712890625 1227.8087158203125 128.14352416992188 4811.48095703125 141.73876953125 1020.4905395507812 144.92364501953125 1144.84228515625 146.02926635742188 2728.1064453125 149.13131713867188 999.0067138671875 END IONS BEGIN IONS TITLE=CCMSLIB00013576124 PEPMASS=192.05011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Aconitic acid (known structural isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(C(=CC(=O)O)C(=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) INCHIAUX=GTZCVFVGUGFEME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576124 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576124 SCANS=256 51.099552154541016 1100.212890625 51.610103607177734 1156.780029296875 51.660911560058594 943.0971069335938 56.05033874511719 22756.794921875 62.156822204589844 1152.3468017578125 68.99777221679688 14091.234375 74.02413177490234 3082.7158203125 74.06068420410156 1913.128662109375 83.48023223876953 1281.128173828125 86.0967025756836 2201.435546875 88.03966522216797 4111.0068359375 88.94610595703125 1643.7869873046875 90.94255828857422 9680.0185546875 92.55262756347656 1541.680908203125 95.06055450439453 1720.6517333984375 101.00579071044922 2630.914306640625 102.05525207519531 28515.390625 102.96143341064453 36961.8359375 111.0079345703125 84121.5 117.95323181152344 13318.1689453125 119.01612091064453 5445.09814453125 128.1067657470703 1684.2901611328125 128.97650146484375 15452.3681640625 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SMILES=C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C INCHI=InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,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=TYNQWWGVEGFKRU-AJDPQWBVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576133 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576133 SCANS=1927 50.24474334716797 125540.2265625 55.05487060546875 208275.90625 56.050193786621094 567781.1875 57.670597076416016 128455.5234375 67.05501556396484 360989.71875 69.07035827636719 336009.9375 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COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Asparagine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(C(C(=O)O)N)C(=O)N INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) INCHIAUX=DCXYFEDJOCDNAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576145 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576145 SCANS=163 54.034645080566406 95477.2734375 55.04253387451172 143997.328125 57.88176727294922 29842.16015625 69.05354309082031 88938.3359375 70.0293197631836 116708.7578125 70.06548309326172 33780.2578125 72.00324249267578 29604.73828125 74.0182113647461 39349.75390625 74.02433776855469 3465644.0 74.02763366699219 45220.4375 81.04042053222656 63172.75 81.04529571533203 1630978.5 82.04886627197266 37011.8515625 82.0531005859375 737691.5 82.05770111083984 62610.7421875 85.01113891601562 113306.6640625 86.01890563964844 58148.65234375 86.060791015625 51401.56640625 87.05582427978516 2188681.5 87.06340789794922 184399.921875 88.03978729248047 580971.4375 88.66448974609375 37581.71875 92.550537109375 62661.828125 97.01052856445312 50445.5625 98.01853942871094 78024.5546875 98.0243148803711 52150.09375 99.0083999633789 33529.64453125 99.0140380859375 138258.1875 100.02206420898438 86904.953125 108.05577850341797 48835.046875 108.79562377929688 38052.0078125 112.0217514038086 5405958.5 113.02179718017578 59498.7421875 113.02973175048828 3436114.25 114.03250885009766 66662.71875 116.03439331054688 899664.0625 117.55055236816406 82696.234375 118.0543212890625 51657.42578125 122.07130432128906 443365.28125 123.07915496826172 10663332.0 124.02165985107422 134486.09375 124.05421447753906 967759.4375 124.06305694580078 62847.66796875 124.07532501220703 50583.0625 124.08267974853516 445491.34375 124.5556640625 57792.23828125 125.02948760986328 513381.9375 126.03720092773438 553447.1875 133.05960083007812 6315037.0 133.0800323486328 48046.21484375 133.56089782714844 478772.5 133.60812377929688 31345.48828125 134.0712432861328 49398.59375 139.91275024414062 36172.12109375 143.03985595703125 799997.625 144.04763793945312 3608033.25 145.05091857910156 130498.5078125 149.0820770263672 187907.578125 221.08590698242188 61359.0390625 235.1009063720703 493550.8125 236.10386657714844 61148.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013576146 PEPMASS=295.128342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Aspartame (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N 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)/t10-,11-/m0/s1 INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576146 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576146 SCANS=1215 51.4277458190918 1121.771728515625 70.02922821044922 1866.3753662109375 70.7790756225586 1280.3333740234375 74.37183380126953 1437.038818359375 82.88456726074219 1364.1690673828125 86.3373794555664 1450.1146240234375 88.0398178100586 9135.8857421875 91.05458068847656 6045.763671875 92.5467300415039 2304.62744140625 92.55303955078125 7463.56005859375 103.05451202392578 4258.384765625 120.08084106445312 94647.125 121.06481170654297 8571.037109375 130.06495666503906 7790.59619140625 131.0489959716797 11063.662109375 139.3743896484375 1243.9285888671875 139.59896850585938 1373.053466796875 146.02647399902344 2095.505859375 148.04254150390625 1759.0430908203125 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NAME=Aspartame (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N 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)/t10-,11-/m0/s1 INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576147 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576147 SCANS=1163 57.42519760131836 4459.9052734375 57.98974609375 4650.80859375 69.39201354980469 5326.00927734375 70.92205810546875 4797.87744140625 78.48299407958984 4929.00830078125 81.26290893554688 5314.15869140625 92.55021667480469 21001.96484375 110.02124786376953 8172.49462890625 134.51031494140625 6552.26025390625 138.0157470703125 16122.9453125 202.08352661132812 846170.3125 214.15603637695312 5700.841796875 215.2490692138672 5972.44189453125 233.46435546875 7353.6494140625 256.0945739746094 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54.99271774291992 1069.67529296875 56.060264587402344 1239.797607421875 56.96550369262695 1346.9136962890625 60.42832946777344 1116.285888671875 70.93925476074219 1198.38623046875 92.54946899414062 5000.38916015625 101.6617660522461 1547.3154296875 130.49937438964844 1375.418212890625 168.72315979003906 1502.7691650390625 230.04808044433594 5677.70703125 248.05926513671875 4706.3662109375 250.07327270507812 1398.819580078125 269.5610656738281 1840.5028076171875 290.06927490234375 2912.361572265625 291.0636901855469 1884.033203125 315.0437316894531 6049.92919921875 316.0507507324219 2771.112060546875 333.0793151855469 3259.201904296875 351.08538818359375 3256.23193359375 353.0307922363281 1665.0899658203125 END IONS BEGIN IONS TITLE=CCMSLIB00013576149 PEPMASS=134.044678 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Aspartic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@@H](C(=O)O)N)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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576149 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576149 SCANS=179 51.44276809692383 5326.28271484375 55.042449951171875 6968.00244140625 58.56866455078125 4597.73388671875 61.87297821044922 4560.0361328125 68.05017852783203 6823.95654296875 70.02935791015625 19970.056640625 74.02435302734375 2158899.75 74.0328369140625 10911.6357421875 75.02767944335938 38340.08203125 81.04541015625 44093.47265625 82.04850006103516 14845.576171875 82.05328369140625 20957.353515625 86.06059265136719 22783.576171875 87.055908203125 12550.275390625 88.02871704101562 7771.3359375 88.03985595703125 1782837.375 88.05139923095703 14051.4619140625 88.05343627929688 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134.08116149902344 29851.986328125 134.11753845214844 26797.134765625 144.04798889160156 34410.921875 145.03541564941406 10368.427734375 145.0513916015625 32648.861328125 146.04330444335938 33609.4921875 END IONS BEGIN IONS TITLE=CCMSLIB00013576150 PEPMASS=123.044365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Benzoic acid (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576150 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576150 SCANS=534 50.54771423339844 755.1448974609375 51.688865661621094 782.9044189453125 56.49040985107422 828.6696166992188 56.965660095214844 15440.58984375 58.50537109375 1736.04638671875 61.76638412475586 1080.4058837890625 67.05497741699219 8669.8349609375 67.51055145263672 7535.23193359375 67.5135498046875 1030.0634765625 69.45845031738281 857.3701171875 70.01322937011719 2288.858642578125 75.73324584960938 879.0576171875 76.51577758789062 7067.2880859375 77.0394287109375 1632.39892578125 79.01847839355469 34108.4296875 79.52001953125 2623.196533203125 80.6607894897461 987.0880737304688 82.85246276855469 875.1145629882812 85.52080535888672 1767.6705322265625 88.02369689941406 67156.8125 88.02825927734375 1239.206787109375 88.0292739868164 2464.810791015625 88.52552032470703 7465.13623046875 90.52651977539062 2072.162109375 92.15998077392578 1129.9019775390625 92.54711151123047 1464.3895263671875 92.55252838134766 2775.10009765625 93.86355590820312 939.8754272460938 94.02411651611328 1357.673583984375 95.04960632324219 30762.955078125 97.02880859375 11630.517578125 99.53140258789062 2840.913818359375 100.02468872070312 2062.5341796875 104.05762481689453 1331.3603515625 105.0339584350586 3105.9091796875 105.04512786865234 1379.30029296875 105.07032775878906 1808.0482177734375 106.0735092163086 45203.640625 106.0807113647461 1453.362060546875 118.03549194335938 2926.537109375 123.03492736816406 2387.478515625 123.04415130615234 92016.5625 123.05413818359375 3148.741943359375 123.07996368408203 5263.708984375 123.09162902832031 7291.01953125 123.0995864868164 1632.72265625 133.13360595703125 1184.20166015625 END IONS BEGIN IONS TITLE=CCMSLIB00013576151 PEPMASS=118.086382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=betaine (known structural isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)CC(=O)[O-] INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576151 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576151 SCANS=193 51.14736557006836 1213.824951171875 55.01860046386719 1788.4683837890625 55.05508041381836 3145.658935546875 56.05034255981445 260379.203125 57.03428268432617 13091.6943359375 58.06593322753906 4673.5869140625 59.07377624511719 2610.275634765625 72.05628204345703 2777.60986328125 72.07797241210938 1132.267578125 72.08149719238281 79781.5234375 73.02935791015625 2042.481689453125 73.08487701416016 9269.1572265625 74.006591796875 63608.015625 74.01083374023438 3046.242431640625 74.02455139160156 9411.388671875 74.06074523925781 698648.5625 74.0818099975586 3400.70068359375 74.08804321289062 14895.037109375 74.09721374511719 1971.7861328125 75.0447998046875 16223.2109375 78.04430389404297 3870.943603515625 84.04492950439453 30420.228515625 85.02933502197266 2128.96484375 90.32772064208984 1884.87841796875 91.9434585571289 3248.18212890625 92.01697540283203 10622.8125 92.55107116699219 4302.27197265625 95.23515319824219 1642.1494140625 98.73738861083984 1710.176513671875 102.05531311035156 304709.03125 103.03926086425781 4112.3916015625 104.96821594238281 3040.941162109375 120.01152038574219 37533.0546875 120.05851745605469 2107.642333984375 120.06566619873047 104740.8671875 120.07435607910156 3936.820068359375 120.08051300048828 3883.70703125 120.09075927734375 75368.921875 136.1677703857422 1773.6234130859375 END IONS BEGIN IONS TITLE=CCMSLIB00013576152 PEPMASS=118.086619 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=betaine (known structural isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)CC(=O)[O-] INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576152 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576152 SCANS=3958 56.965293884277344 946.9417724609375 58.065975189208984 18503.61328125 58.16870880126953 958.98291015625 59.071136474609375 1604.3505859375 59.07382583618164 24910.025390625 71.02424621582031 830.4738159179688 72.08138275146484 1676.2276611328125 74.47052764892578 1054.8175048828125 79.01862335205078 1199.676025390625 88.02357482910156 1787.765869140625 118.06881713867188 4227.46044921875 118.07295989990234 2168.161865234375 118.08644104003906 577799.0 118.10374450683594 4184.1015625 END IONS BEGIN IONS TITLE=CCMSLIB00013576153 PEPMASS=244.045864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Bis(2-Methyl-3-furyl) disulfide (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(C=CO1)SSC2=C(OC=C2)C INCHI=InChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3 INCHIAUX=OHDFENKFSKIFBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576153 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576153 SCANS=1296 51.023681640625 3216.283935546875 51.760643005371094 2375.92236328125 55.14569091796875 2823.40087890625 67.4979019165039 2822.284423828125 73.27485656738281 2622.307373046875 74.00656127929688 39220.89453125 84.20855712890625 3143.870361328125 88.03966522216797 3258.82666015625 91.04287719726562 6824.74072265625 91.05469512939453 1181028.0 92.55205535888672 16461.591796875 107.04933166503906 8729.537109375 116.95193481445312 3598.87060546875 119.04894256591797 9904.4755859375 120.00269317626953 4885.9853515625 120.01141357421875 125666.3984375 135.0435791015625 8074.84521484375 136.0760955810547 3352.3310546875 154.99810791015625 525715.5625 181.0142822265625 4183.0078125 198.04067993164062 35477.046875 215.2584228515625 3199.9921875 227.01913452148438 58046.7890625 244.04513549804688 36561.30859375 END IONS BEGIN IONS TITLE=CCMSLIB00013576154 PEPMASS=306.205804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576154 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576154 SCANS=2554 51.02382278442383 68251.4296875 53.962066650390625 80278.6484375 64.22502136230469 81487.53125 69.07038116455078 227786.421875 73.06538391113281 184079.765625 79.05475616455078 110740.8671875 81.07032775878906 152245.171875 91.05471801757812 105730.0390625 91.53411102294922 84469.4609375 92.55159759521484 102894.1328125 93.07027435302734 118599.2109375 94.04174041748047 432312.0625 100.07579803466797 99844.8359375 105.07098388671875 73247.96875 107.04896545410156 136202.8125 107.08577728271484 275657.90625 109.06493377685547 82202.65625 109.101318359375 327773.0625 114.09093475341797 185002.671875 122.03632354736328 2796847.75 126.09113311767578 145532.953125 126.23975372314453 77650.328125 133.1011505126953 629742.8125 135.11660766601562 642338.875 137.03758239746094 322838.5 137.0426483154297 254452.0625 137.05958557128906 55105416.0 137.08132934570312 352650.875 151.11166381835938 213033.703125 153.1272430419922 603246.125 170.15362548828125 418030.21875 182.1538543701172 989716.4375 306.2080383300781 87036.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013576155 PEPMASS=162.112258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Carnitine (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576155 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576155 SCANS=161 57.031700134277344 19978.52734375 57.03429412841797 222459.625 57.9052734375 11630.228515625 58.06145477294922 17244.333984375 58.0631217956543 45585.73046875 58.06629943847656 409830.9375 59.070892333984375 30009.880859375 59.07408142089844 189101.578125 59.666839599609375 9086.20703125 60.08158874511719 7501035.0 60.08793258666992 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595542.8125 162.14849853515625 227571.46875 162.15667724609375 112018.46875 162.17327880859375 70450.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013576156 PEPMASS=149.059751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cinnamic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)/C=C/C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576156 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576156 SCANS=349 56.050331115722656 13349.76171875 61.0114631652832 5753.69482421875 63.006900787353516 1427.907958984375 74.02434539794922 2010.2684326171875 74.06062316894531 2360.799560546875 79.05481719970703 3756.190185546875 80.0582275390625 9429.9912109375 81.08122253417969 1097.29638671875 87.02677917480469 3078.64306640625 92.54850006103516 1331.4151611328125 94.07349395751953 2677.60546875 99.00361633300781 3421.955078125 102.03728485107422 5361.56640625 102.05529022216797 7620.44384765625 103.04069519042969 1406.218505859375 103.05436706542969 3591.471435546875 104.00810241699219 1111.032470703125 104.03331756591797 66693.5 104.03832244873047 1104.5460205078125 104.05279541015625 20783.8359375 104.05792236328125 24072.9609375 105.96353912353516 1306.2803955078125 107.04924011230469 3934.170166015625 108.05267333984375 11360.341796875 112.65274810791016 1111.3499755859375 122.0191421508789 7934.16259765625 122.06835174560547 1322.904296875 130.0320587158203 2568.050537109375 132.02784729003906 36579.3984375 132.0364990234375 2059.8203125 132.05223083496094 4476.58447265625 132.1016845703125 3679.56689453125 133.0316925048828 23608.34765625 150.0140838623047 6648.43115234375 150.0555419921875 5273.2109375 150.11221313476562 8241.1708984375 END IONS BEGIN IONS TITLE=CCMSLIB00013576157 PEPMASS=149.059816 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cinnamic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)/C=C/C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576157 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576157 SCANS=1986 50.01615905761719 2912.846923828125 51.02399826049805 5964.1796875 53.039546966552734 2216.0458984375 55.99795150756836 1828.4525146484375 59.957923889160156 1678.6744384765625 60.57143020629883 1951.620361328125 67.51954650878906 1718.6903076171875 77.03885650634766 15818.9833984375 79.05477905273438 11556.556640625 92.5494613647461 12125.1318359375 95.04956817626953 30604.291015625 102.04669952392578 10451.9677734375 103.03621673583984 2339.258056640625 103.04054260253906 7213.2822265625 103.05458068847656 1212810.125 103.06905364990234 9156.5185546875 105.0451431274414 7243.11376953125 105.07018280029297 2726.574462890625 107.04270935058594 2267.809326171875 107.04940795898438 13724.6376953125 131.0227813720703 6313.5732421875 131.0287628173828 21296.310546875 131.03282165527344 20272.8359375 131.04913330078125 3081059.25 131.06549072265625 15776.6162109375 131.0696563720703 24574.068359375 131.0753631591797 7740.8935546875 131.08673095703125 3176.159423828125 144.0806121826172 3181.97705078125 149.0596923828125 57433.86328125 165.40695190429688 1928.281005859375 END IONS BEGIN IONS TITLE=CCMSLIB00013576158 PEPMASS=166.086214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)/C=C/C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576158 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576158 SCANS=379 51.023895263671875 20767.185546875 59.931087493896484 20023.966796875 62.31974411010742 22247.07421875 62.54448318481445 19567.470703125 67.14652252197266 24060.810546875 74.02437591552734 26259.38671875 77.03911590576172 48755.56640625 79.05474090576172 127748.1171875 80.49229431152344 23669.0 91.04981231689453 19003.99609375 91.054443359375 150443.421875 92.54676818847656 21679.748046875 92.55218505859375 43108.484375 93.0703353881836 353367.28125 95.0496826171875 41964.578125 97.0434341430664 21245.314453125 103.05453491210938 1714352.125 107.04937744140625 432377.9375 118.06537628173828 42905.98046875 119.0735092163086 28015.587890625 120.0473403930664 35720.5859375 120.06301879882812 175283.953125 120.08087158203125 28933980.0 120.09479522705078 112742.9453125 120.09901428222656 201068.234375 131.049072265625 822016.0625 131.05752563476562 25877.03125 138.35971069335938 25329.45703125 149.0597381591797 372593.5 164.05966186523438 25427.3125 166.07177734375 40702.0078125 166.08599853515625 1094520.5 166.8941192626953 24200.25 178.7432861328125 26580.294921875 END IONS BEGIN IONS TITLE=CCMSLIB00013576159 PEPMASS=153.127295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Citral (known structural isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=CCC/C(=C/C=O)/C)C INCHI=InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ INCHIAUX=WTEVQBCEXWBHNA-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576159 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576159 SCANS=1480 55.054996490478516 2523.401611328125 58.79557800292969 859.9596557617188 59.049766540527344 1330.547607421875 67.0547866821289 1106.71337890625 67.37757110595703 1077.7376708984375 69.07029724121094 2197.48876953125 69.96409606933594 1100.9437255859375 71.0465087890625 1094.674072265625 71.04984283447266 14286.1005859375 73.06550598144531 7705.96240234375 74.87709045410156 939.4203491210938 79.05470275878906 5297.4765625 81.07047271728516 39180.2109375 81.07524108886719 1793.0499267578125 91.05467224121094 1447.79248046875 92.5509262084961 3427.138671875 93.0650863647461 1358.591064453125 93.07038879394531 19744.400390625 94.67608642578125 980.4573364257812 95.04972076416016 1343.666259765625 95.08567810058594 3488.631103515625 97.06493377685547 4160.0380859375 98.0074691772461 1625.1368408203125 100.51020050048828 2562.254638671875 102.02200317382812 3757.298828125 105.06989288330078 1668.968017578125 107.00079345703125 3832.383056640625 107.0858383178711 21983.90234375 109.10113525390625 3964.868408203125 109.48957061767578 1115.9580078125 111.04409790039062 1776.2974853515625 111.08058166503906 3447.6572265625 120.03215026855469 3192.109619140625 125.01124572753906 3196.168701171875 126.98553466796875 1137.4425048828125 130.01663208007812 7551.73388671875 133.0586395263672 1609.83544921875 135.11676025390625 32054.6640625 145.18826293945312 1329.7996826171875 148.0266571044922 5602.47705078125 151.3074493408203 1181.0897216796875 153.0206298828125 2005.3043212890625 153.09103393554688 1413.462890625 153.1268310546875 21141.140625 153.13833618164062 26207.916015625 END IONS BEGIN IONS TITLE=CCMSLIB00013576160 PEPMASS=153.127375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Citral (known structural isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=CCC/C(=C/C=O)/C)C INCHI=InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ INCHIAUX=WTEVQBCEXWBHNA-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576160 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576160 SCANS=1091 55.05482482910156 1434.7537841796875 57.03397750854492 1152.6888427734375 59.04958724975586 1170.1318359375 62.9394645690918 994.5732421875 65.58800506591797 960.0938720703125 67.8735580444336 860.4733276367188 68.8991928100586 989.0283203125 69.0339126586914 1341.88525390625 69.07030487060547 2469.3125 69.40888977050781 926.2136840820312 71.04987335205078 15599.1005859375 72.95514678955078 1024.5914306640625 73.06543731689453 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148.02706909179688 6350.8779296875 153.0176544189453 3770.632568359375 153.12664794921875 14572.478515625 153.13818359375 23938.79296875 170.31167602539062 1065.1710205078125 END IONS BEGIN IONS TITLE=CCMSLIB00013576161 PEPMASS=210.060593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=citric acid (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576161 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576161 SCANS=233 64.90147399902344 2800.614990234375 68.9977035522461 18950.37109375 86.09683990478516 7293.853515625 87.00811767578125 6055.17578125 105.92105865478516 2669.370361328125 111.00794219970703 36554.9609375 114.49536895751953 2265.6337890625 115.0027847290039 11062.0869140625 118.18421936035156 2165.093505859375 118.4661636352539 2296.974609375 126.05449676513672 5356.23486328125 129.0182647705078 438330.5 129.05416870117188 3950.387451171875 132.10183715820312 7792.07763671875 138.99359130859375 1929.4766845703125 139.00245666503906 113180.375 147.01976013183594 5199.54248046875 147.0286865234375 285757.6875 157.01304626464844 245973.828125 164.07022094726562 16295.00390625 175.02352905273438 54178.26171875 191.92811584472656 2519.271240234375 193.03460693359375 25253.599609375 193.06997680664062 2754.494384765625 210.0589141845703 4298.60498046875 210.07623291015625 35598.00390625 210.1127471923828 7784.92041015625 END IONS BEGIN IONS TITLE=CCMSLIB00013576162 PEPMASS=1355.57373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cobalamin (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](/C(=C(/C4=N5)\C)/[N-]8)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] INCHI=InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 INCHIAUX=FDJOLVPMNUYSCM-UVKKECPRSA-L PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576162 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576162 SCANS=1194 52.189151763916016 3769.13427734375 54.221351623535156 3820.572021484375 65.407470703125 3419.3525390625 83.2783203125 3877.345458984375 92.54776763916016 44885.18359375 92.55445098876953 29278.451171875 105.94487762451172 4859.88623046875 106.51603698730469 4766.02685546875 110.95814514160156 4154.201171875 137.16651916503906 4494.10693359375 146.95970153808594 4678.16162109375 201.9831085205078 4280.95166015625 203.3905487060547 3997.751953125 222.04541015625 4392.0654296875 263.31024169921875 5626.09130859375 386.058349609375 4852.54150390625 388.2261962890625 4908.75390625 448.1614685058594 7002.353515625 505.1826477050781 5893.25390625 533.2154541015625 13195.642578125 534.227294921875 22983.537109375 606.2683715820312 8107.79736328125 768.3143310546875 5702.6220703125 912.4386596679688 39091.53125 930.44189453125 10326.5439453125 997.4717407226562 7092.8837890625 1531.5423583984375 6481.048828125 2191.29150390625 6418.99169921875 2194.908203125 5696.74072265625 END IONS BEGIN IONS TITLE=CCMSLIB00013576163 PEPMASS=1377.554199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cobalamin (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](/C(=C(/C4=N5)\C)/[N-]8)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] INCHI=InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 INCHIAUX=FDJOLVPMNUYSCM-UVKKECPRSA-L PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576163 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576163 SCANS=1197 52.62310028076172 4138.861328125 77.41195678710938 3912.1025390625 92.54656982421875 15038.341796875 92.5531234741211 35290.24609375 102.41580200195312 4008.443603515625 111.4964828491211 4302.57470703125 126.05635833740234 4874.103515625 225.97183227539062 5501.20166015625 271.3675231933594 4612.0126953125 340.6186218261719 4478.11572265625 450.1643371582031 5492.77783203125 527.2974853515625 5022.45361328125 695.0066528320312 6266.9326171875 1190.4791259765625 5675.533203125 1238.081787109375 6175.56689453125 1598.564208984375 5627.65283203125 1656.1107177734375 6760.384765625 2050.4501953125 5944.85888671875 2725.312744140625 6557.10693359375 END IONS BEGIN IONS TITLE=CCMSLIB00013576164 PEPMASS=147.043874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Coumarin (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C2C(=C1)C=CC(=O)O2 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576164 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576164 SCANS=1217 50.01609420776367 1637.6199951171875 51.023948669433594 3153.61376953125 57.83595275878906 1169.1583251953125 63.02378845214844 1400.485107421875 65.03929138183594 27970.525390625 69.6129379272461 1281.7900390625 74.87529754638672 1261.3438720703125 84.08136749267578 1998.1201171875 91.04297637939453 4094.016845703125 91.05471801757812 691973.375 91.06378173828125 3142.38623046875 91.06651306152344 4664.38232421875 92.54885864257812 1928.416015625 95.04957580566406 4509.40625 99.51292419433594 1380.937744140625 99.9523696899414 1553.4200439453125 119.03146362304688 8392.1142578125 119.04927825927734 1541285.125 119.06293487548828 7630.5595703125 119.06708526611328 11128.3291015625 119.07222747802734 4127.10791015625 123.96435546875 20055.755859375 130.4404754638672 1483.8970947265625 146.9989471435547 2109.958984375 147.01934814453125 10242.533203125 147.02496337890625 6782.09423828125 147.0438690185547 1517753.75 147.0679473876953 10478.9384765625 147.09071350097656 29377.552734375 152.99612426757812 1503.7010498046875 161.21934509277344 1560.6995849609375 END IONS BEGIN IONS TITLE=CCMSLIB00013576165 PEPMASS=147.043981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Coumarin (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C2C(=C1)C=CC(=O)O2 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576165 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576165 SCANS=1691 52.51814270019531 1086.3355712890625 56.15517807006836 890.55908203125 64.92792510986328 5217.38916015625 65.03952026367188 1189.680908203125 71.43304443359375 1031.977783203125 84.08161926269531 1604.943115234375 91.05464172363281 101544.7421875 92.54644775390625 1744.14501953125 92.55278778076172 5384.04052734375 95.04960632324219 11192.7001953125 102.04640197753906 2233.73681640625 103.05448913574219 268850.21875 104.11506652832031 1340.1783447265625 105.04499053955078 4457.8193359375 105.95341491699219 1556.88525390625 117.34892272949219 1290.825927734375 119.04907989501953 4943.18408203125 123.9643325805664 35352.7578125 133.74853515625 1142.3404541015625 138.2455291748047 1273.5340576171875 146.9798126220703 2138.033447265625 147.0194091796875 7294.6552734375 147.0252685546875 4348.71435546875 147.0437774658203 998567.8125 147.06813049316406 6580.2255859375 147.08987426757812 8830.2275390625 END IONS BEGIN IONS TITLE=CCMSLIB00013576166 PEPMASS=164.07045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Coumarin (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C2C(=C1)C=CC(=O)O2 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576166 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576166 SCANS=1348 70.31219482421875 998.7941284179688 79.00166320800781 1672.0599365234375 91.0545883178711 1578.6893310546875 91.67215728759766 971.1307373046875 92.05780792236328 4686.96826171875 92.54668426513672 1964.89599609375 92.55302429199219 3441.076904296875 94.0654525756836 2246.275390625 96.1660385131836 1142.7305908203125 99.47238159179688 1029.8602294921875 102.0223159790039 954.146484375 103.05461120605469 3511.182373046875 107.04906463623047 1555.663818359375 116.80040740966797 1143.3740234375 117.59217834472656 1210.62744140625 119.0488510131836 2432.37939453125 120.04476165771484 1448.7342529296875 120.05245971679688 20235.978515625 120.08084106445312 42587.28125 131.048095703125 1280.3563232421875 137.11386108398438 1137.298828125 138.05477905273438 39489.21484375 142.966552734375 1633.24169921875 146.059814453125 2302.402099609375 148.04725646972656 64132.03125 148.0657958984375 2725.2744140625 166.07391357421875 2525.12548828125 166.0862274169922 26452.154296875 166.09869384765625 1958.07666015625 166.10812377929688 1655.4151611328125 END IONS BEGIN IONS TITLE=CCMSLIB00013576167 PEPMASS=132.076657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Creatine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576167 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576167 SCANS=187 51.39149856567383 10319.7265625 54.233642578125 8381.9873046875 55.21962356567383 8348.783203125 58.066017150878906 38696.5390625 58.80390167236328 9630.095703125 61.90220642089844 10216.6513671875 68.04642486572266 16231.5244140625 68.04749298095703 11886.123046875 68.05021667480469 577987.1875 68.05398559570312 23635.232421875 72.08159637451172 24678.890625 72.10514831542969 9575.466796875 73.08491516113281 47480.5 86.06059265136719 2608794.75 86.07178497314453 38144.87890625 86.1510009765625 12082.84375 87.0445327758789 53827.30859375 87.0558090209961 283053.75 90.05546569824219 2729165.0 92.5488510131836 22817.193359375 101.97067260742188 10318.666015625 114.05540466308594 92771.8203125 114.06636047363281 97081.875 114.09151458740234 35091.48828125 115.05024719238281 94361.1328125 115.10610961914062 36187.26953125 132.04893493652344 33396.66015625 132.0655059814453 1921853.875 132.07659912109375 2908796.75 132.09300231933594 18647.95703125 132.10142517089844 139688.4375 132.13278198242188 17176.6640625 134.8807373046875 11687.9853515625 END IONS BEGIN IONS TITLE=CCMSLIB00013576168 PEPMASS=287.054603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cyanidin (known structural isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 INCHIAUX=VEVZSMAEJFVWIL-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576168 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576168 SCANS=2038 53.02544403076172 66656.6015625 54.052650451660156 64612.7578125 57.34917068481445 77775.59375 59.285438537597656 73195.90625 67.01852416992188 683718.625 68.99779510498047 443144.3125 71.76207733154297 334408.34375 71.76558685302734 106706.078125 79.05472564697266 143312.40625 89.03910064697266 401937.46875 92.05984497070312 82716.71875 92.55126190185547 303043.34375 104.36236572265625 89397.8984375 107.0494155883789 299413.5625 111.00747680664062 132932.234375 111.04402923583984 156316.5625 115.05435180664062 128092.4765625 117.03369903564453 616036.375 125.02301025390625 101947.703125 129.0179443359375 520668.5625 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FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cyclamate (known structural isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1CCC(CC1)NS(=O)(=O)O INCHI=InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) INCHIAUX=HCAJEUSONLESMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576171 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576171 SCANS=629 57.39208984375 951.3544311523438 61.39356994628906 917.8452758789062 62.88179016113281 1038.14013671875 78.5912094116211 1030.9366455078125 85.01104736328125 2117.272705078125 86.00614929199219 1392.1514892578125 92.55025482177734 1508.955810546875 92.9413833618164 1142.0655517578125 104.00044250488281 1014.8509521484375 113.00521087646484 1898.3941650390625 113.04217529296875 1147.9281005859375 119.97268676757812 2652.831787109375 122.08528900146484 1587.71728515625 122.09416198730469 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(known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576191 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576191 SCANS=1053 51.569515228271484 21061.658203125 58.976715087890625 1626.5792236328125 60.2254638671875 1772.33642578125 61.467735290527344 1806.2073974609375 63.592872619628906 1510.0355224609375 92.54925537109375 7610.99560546875 92.55477142333984 3434.1279296875 108.05590057373047 12472.541015625 120.04448699951172 88505.2890625 131.88929748535156 1868.6416015625 148.0615234375 3308.92724609375 164.66539001464844 1972.2581787109375 176.04087829589844 3419.888916015625 176.05650329589844 115890.3515625 176.06809997558594 1171.6719970703125 183.8676300048828 1833.1585693359375 198.03846740722656 193279.34375 198.0521240234375 3226.73583984375 198.05784606933594 3256.13720703125 199.04652404785156 15944.056640625 216.04795837402344 2492.15478515625 289.0790710449219 82937.3984375 289.11126708984375 3502.29736328125 295.0933532714844 182026.09375 295.12884521484375 2251.652099609375 313.10406494140625 30571.7578125 316.0923767089844 3189.014404296875 316.6724548339844 1998.006591796875 317.0752258300781 695971.375 327.10321044921875 3476.632568359375 327.6971740722656 2021.55908203125 332.39483642578125 2752.821533203125 334.1004943847656 14087.64453125 335.085693359375 212046.859375 418.120849609375 8746.189453125 420.13787841796875 3350.48193359375 436.1215515136719 2701.384765625 446.11724853515625 37192.84375 464.1282653808594 388557.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013576192 PEPMASS=181.072006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=fructose (known structural isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 INCHIAUX=LKDRXBCSQODPBY-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576192 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576192 SCANS=1019 79.51982116699219 1064.9439697265625 85.72952270507812 1045.7742919921875 88.95287322998047 1375.3486328125 90.44715881347656 1032.9091796875 92.55207824707031 2064.136474609375 96.05572509765625 1093.8392333984375 100.46794128417969 1156.0123291015625 105.03361511230469 8071.30859375 106.03718566894531 19070.7890625 110.69905853271484 1181.077880859375 111.7928237915039 1050.69970703125 111.96837615966797 5239.05908203125 121.06493377685547 2436.096923828125 122.0680160522461 4702.93603515625 124.04124450683594 1847.46484375 124.05057525634766 63812.4296875 124.05773162841797 800.3959350585938 129.97874450683594 8291.1845703125 131.67520141601562 1142.98193359375 142.0609893798828 23393.22265625 149.0597381591797 1737.86181640625 157.9738006591797 4086.139892578125 181.0717315673828 149958.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013576193 PEPMASS=181.071963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=fructose (known structural isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 INCHIAUX=LKDRXBCSQODPBY-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576193 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576193 SCANS=784 55.0299186706543 22832.6640625 55.50326156616211 3380.489501953125 56.285884857177734 3812.538330078125 67.02992248535156 8238.3203125 69.04541778564453 25661.25390625 69.82264709472656 4182.57958984375 79.75061798095703 4697.60986328125 92.06143951416016 4130.3115234375 92.55056762695312 9022.646484375 94.79222106933594 4299.3740234375 96.0561294555664 61075.515625 97.03993225097656 8687.3798828125 100.99529266357422 4075.197021484375 111.96856689453125 14612.693359375 114.40302276611328 5135.49169921875 122.15838623046875 5305.73193359375 124.03196716308594 15216.1787109375 124.05059814453125 2125731.5 124.06951904296875 15527.49609375 129.97877502441406 12265.59375 142.06103515625 793928.25 149.04689025878906 4695.43701171875 157.9740447998047 6462.88525390625 166.04876708984375 4630.53271484375 181.03817749023438 32867.4609375 181.07174682617188 5003744.0 181.1050262451172 28317.78515625 181.13352966308594 8842.181640625 END IONS BEGIN IONS TITLE=CCMSLIB00013576194 PEPMASS=198.096894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=fructose (known structural isomers: 6; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 INCHIAUX=LKDRXBCSQODPBY-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576194 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576194 SCANS=183 53.03935241699219 3463.89990234375 55.01861572265625 15828.5224609375 57.03434753417969 31889.05078125 61.02920150756836 58521.6796875 69.03421020507812 96159.7734375 69.49596405029297 2180.35009765625 69.66303253173828 1885.956787109375 71.0497817993164 6571.07470703125 73.02909851074219 53563.28515625 74.02444458007812 2106.76318359375 74.06105041503906 2136.8134765625 81.03410339355469 19792.0234375 84.34050750732422 1920.6788330078125 84.86822509765625 1838.8402099609375 85.02894592285156 640787.9375 85.03923034667969 2994.668212890625 87.0445556640625 7699.0400390625 91.03943634033203 124619.4140625 92.15608978271484 2114.8466796875 92.55056762695312 10528.1669921875 96.04480743408203 7196.017578125 97.02877807617188 279073.875 99.04442596435547 64168.2734375 101.02363586425781 57635.515625 103.0390853881836 11595.6943359375 109.0286865234375 24487.09765625 110.07147979736328 15766.54296875 115.03915405273438 74029.796875 116.04214477539062 3906.42431640625 120.68476104736328 2032.230224609375 127.03894805908203 589658.6875 127.05783081054688 2734.68701171875 128.883544921875 2260.196044921875 133.04945373535156 5037.46875 134.05255126953125 4256.83642578125 141.8399658203125 1895.6041259765625 144.0652313232422 8575.3505859375 145.02561950683594 3396.25146484375 145.0493927001953 521820.90625 151.98350524902344 2087.836181640625 152.07046508789062 2554.994384765625 152.08206176757812 5915.32958984375 152.98573303222656 3431.388427734375 156.0762481689453 5191.5 162.07601928710938 5743.9677734375 163.05984497070312 571820.25 166.78526306152344 2115.762451171875 180.08651733398438 50192.22265625 181.0701904296875 5944.3115234375 198.09649658203125 8552.0224609375 END IONS BEGIN IONS TITLE=CCMSLIB00013576195 PEPMASS=198.09906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=fructose (known structural isomers: 6; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 INCHIAUX=LKDRXBCSQODPBY-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576195 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576195 SCANS=679 54.33245086669922 1036.7257080078125 54.87995147705078 883.2659912109375 56.050357818603516 1289.8394775390625 58.13835906982422 967.1859741210938 65.03925323486328 4598.994140625 66.0423355102539 1626.6741943359375 83.08634185791016 1269.2454833984375 85.0288314819336 2868.087646484375 92.55023956298828 2808.716552734375 101.1157455444336 2159.31103515625 108.95540618896484 4396.611328125 111.04431915283203 27111.5546875 112.04776763916016 8430.31640625 113.04956817626953 11408.822265625 121.02849578857422 168562.109375 121.03886413574219 6009.65234375 122.02246856689453 1539.2899169921875 122.0318374633789 89719.546875 122.04102325439453 2335.980712890625 123.0333023071289 216680.96875 127.03881072998047 2751.220458984375 134.06092834472656 1563.80078125 134.9709014892578 1650.8721923828125 135.04396057128906 2670.8828125 139.03884887695312 3021.390380859375 145.04966735839844 2864.6044921875 151.99742126464844 3278.197265625 152.07044982910156 6276.6845703125 163.05990600585938 1462.848388671875 174.98634338378906 2110.770263671875 180.97618103027344 6040.51904296875 181.04879760742188 1589.996337890625 198.00135803222656 1889.0633544921875 198.06475830078125 2588.03515625 216.6750030517578 1454.4649658203125 END IONS BEGIN IONS TITLE=CCMSLIB00013576196 PEPMASS=129.054367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Furaneol (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1C(=O)C(=C(O1)C)O INCHI=InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 INCHIAUX=INAXVXBDKKUCGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576196 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576196 SCANS=1906 53.59476089477539 754.8341674804688 55.05490493774414 2247.958984375 56.843841552734375 806.4161987304688 57.03433609008789 4934.5068359375 71.04607391357422 1534.776123046875 71.0498275756836 24105.630859375 83.04972839355469 7140.26953125 84.04485321044922 1281.0809326171875 85.02894592285156 27082.9375 86.00676727294922 2066.90625 92.54956817626953 2023.1231689453125 93.36366271972656 985.1989135742188 95.01183319091797 1734.576904296875 109.18272399902344 865.6090698242188 111.04438781738281 4659.2158203125 129.05426025390625 4082.909912109375 129.9789581298828 2066.6123046875 END IONS BEGIN IONS TITLE=CCMSLIB00013576197 PEPMASS=129.05473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Furaneol (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1C(=O)C(=C(O1)C)O INCHI=InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 INCHIAUX=INAXVXBDKKUCGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576197 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576197 SCANS=573 53.311065673828125 912.340087890625 54.542747497558594 947.6386108398438 55.055057525634766 5170.9296875 57.034339904785156 37202.5546875 64.06822204589844 901.969970703125 79.93289947509766 884.9077758789062 83.0497055053711 22166.06640625 84.04513549804688 1442.97705078125 86.0067138671875 4085.552490234375 87.04451751708984 3769.314697265625 91.25833129882812 922.220458984375 92.54729461669922 2065.443603515625 92.55320739746094 2809.66552734375 101.0600357055664 48785.5859375 101.06559753417969 812.7134399414062 110.95609283447266 1154.0450439453125 111.04419708251953 11906.83203125 111.96855163574219 1808.822998046875 129.05458068847656 146573.3125 129.97886657714844 2696.522705078125 END IONS BEGIN IONS TITLE=CCMSLIB00013576199 PEPMASS=104.070922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=GABA (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(CC(=O)O)CN 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576199 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576199 SCANS=166 54.587886810302734 6008.7509765625 55.217350006103516 4699.92724609375 58.06591796875 27493.34765625 59.07359313964844 5499.5576171875 60.081581115722656 182800.40625 66.5790786743164 5216.83154296875 68.05017852783203 116951.1875 69.03421020507812 1349543.875 74.09699249267578 7156.01025390625 79.69280242919922 4884.990234375 86.04998779296875 10635.9990234375 86.06058502197266 1799095.0 86.071533203125 15027.58203125 87.02403259277344 11502.9482421875 87.02731323242188 6383.3671875 87.03343963623047 45969.03515625 87.03592681884766 36289.9765625 87.04457092285156 7680516.0 87.05575561523438 47233.72265625 87.05883026123047 21923.755859375 87.06766510009766 9239.9716796875 92.54893493652344 6847.072265625 92.55379486083984 6677.59130859375 104.07091522216797 579501.9375 104.08104705810547 8379.150390625 104.09307098388672 13067.185546875 104.10728454589844 2642262.5 105.05471801757812 25588.513671875 END IONS BEGIN IONS TITLE=CCMSLIB00013576204 PEPMASS=171.028732 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Gallic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=C(C=C(C(=C1O)O)O)C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576204 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576204 SCANS=412 53.31831359863281 953.0721435546875 55.0185546875 1368.9959716796875 55.808746337890625 917.1221923828125 58.906925201416016 939.0904541015625 60.49199295043945 935.435546875 63.157318115234375 933.3445434570312 68.99465942382812 1140.5443115234375 68.99787139892578 16120.5166015625 69.03410339355469 2088.88623046875 88.95295715332031 2778.775634765625 95.04907989501953 2864.113037109375 97.00777435302734 3638.423828125 106.96305084228516 1925.0533447265625 111.0079574584961 38671.5 111.08030700683594 1743.882080078125 119.40953063964844 1075.474853515625 119.51514434814453 1123.20458984375 120.0237045288086 1633.6336669921875 124.97339630126953 2982.748779296875 125.02339935302734 2594.739990234375 127.0395736694336 1008.2059326171875 129.00877380371094 1256.1402587890625 129.0182342529297 19439.341796875 129.1019744873047 2303.622314453125 130.00796508789062 1285.822265625 130.01638793945312 2126.949462890625 133.54879760742188 1240.7835693359375 135.0634002685547 13866.564453125 138.54127502441406 10778.341796875 139.00242614746094 63929.56640625 139.0431365966797 2152.74365234375 142.9822235107422 1171.3233642578125 147.54641723632812 14147.73828125 148.01760864257812 3622.6044921875 153.01768493652344 2012.3511962890625 153.0548858642578 1301.499755859375 153.0740203857422 30210.345703125 156.55165100097656 4435.70263671875 157.0127716064453 11231.064453125 164.02259826660156 2683.567138671875 164.7310028076172 1248.3946533203125 171.08395385742188 7079.61865234375 177.0411376953125 1027.916748046875 END IONS BEGIN IONS TITLE=CCMSLIB00013576205 PEPMASS=171.0289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Gallic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=C(C=C(C(=C1O)O)O)C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576205 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576205 SCANS=347 52.02473068237305 821.0435180664062 59.900657653808594 1178.3299560546875 61.011287689208984 1164.99658203125 63.14969253540039 966.39111328125 66.9337158203125 1037.9776611328125 81.03410339355469 1836.2197265625 88.95294952392578 2384.644775390625 92.55083465576172 1255.9998779296875 97.00762939453125 1862.025634765625 102.03749084472656 14891.6318359375 107.01288604736328 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INCHI=InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3 INCHIAUX=IFYYFLINQYPWGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576206 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576206 SCANS=1907 63.723419189453125 1118.342041015625 67.0546875 1349.1492919921875 69.0703125 1111.955078125 78.49124908447266 1068.1705322265625 80.55998229980469 943.6527099609375 83.04935455322266 1512.209716796875 88.95282745361328 3929.08251953125 92.55187225341797 10898.357421875 93.07019805908203 3926.046875 95.08047485351562 1116.606201171875 95.08598327636719 13757.99609375 97.00777435302734 2717.1884765625 100.11235809326172 2049.516845703125 106.96353149414062 1347.601806640625 107.08568572998047 4044.903564453125 109.10151672363281 14424.720703125 111.08042907714844 1811.59716796875 111.11663818359375 1845.6014404296875 120.02393341064453 1485.0601806640625 120.03240966796875 1126.69287109375 124.97386932373047 5123.7861328125 135.06390380859375 1319.2076416015625 135.11676025390625 19538.716796875 138.04283142089844 2145.683837890625 139.23602294921875 1197.63818359375 141.6287841796875 1204.569091796875 142.98373413085938 1367.3438720703125 148.01754760742188 2248.532958984375 148.02786254882812 1877.214599609375 152.22525024414062 1087.991455078125 153.0738525390625 1824.1373291015625 153.1272430419922 22434.060546875 END IONS BEGIN IONS TITLE=CCMSLIB00013576208 PEPMASS=279.231509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576208 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576208 SCANS=2592 64.68297576904297 1019.1470947265625 67.05492401123047 3073.93994140625 73.77246856689453 1218.7301025390625 78.34125518798828 1063.315673828125 81.07020568847656 2108.639892578125 84.98133087158203 1424.1890869140625 92.5524673461914 4957.18701171875 95.08580017089844 3014.489013671875 109.10159301757812 1710.307861328125 113.5324478149414 1507.588623046875 121.1008071899414 1736.538818359375 125.09687042236328 1261.30078125 135.1165008544922 1605.245849609375 137.9717559814453 1269.9661865234375 149.02313232421875 16153.7841796875 219.0564727783203 1904.2001953125 262.08099365234375 11756.412109375 276.30145263671875 1342.027099609375 279.0887145996094 2934.80078125 279.1497802734375 2290.3212890625 279.23046875 2156.366455078125 292.7710266113281 1502.6573486328125 END IONS BEGIN IONS TITLE=CCMSLIB00013576210 PEPMASS=449.067566 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Glucobrassicin (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C2C(=C1)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 INCHIAUX=DNDNWOWHUWNBCK-PIAXYHQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576210 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576210 SCANS=827 58.497135162353516 1534.5206298828125 60.46089553833008 1466.265869140625 60.542991638183594 1546.158203125 66.22525787353516 1645.9259033203125 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172.07594299316406 2638.2314453125 173.0291748046875 25557.88671875 173.07029724121094 2312.01025390625 174.02484130859375 1407.152099609375 174.03689575195312 60947.76953125 189.0482635498047 12834.5556640625 190.0559844970703 19608.390625 199.37611389160156 2074.5634765625 207.058349609375 178971.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013576211 PEPMASS=471.049835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Glucobrassicin (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C2C(=C1)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 INCHIAUX=DNDNWOWHUWNBCK-PIAXYHQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576211 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576211 SCANS=834 50.630348205566406 1299.209716796875 50.75920486450195 1401.0804443359375 54.1271858215332 1495.6190185546875 57.429351806640625 1340.01416015625 57.66574478149414 1729.6318359375 79.34114074707031 1510.11865234375 92.5519027709961 2904.9462890625 95.80167388916016 1479.1904296875 130.06497192382812 30380.341796875 141.71148681640625 1489.263427734375 152.04635620117188 3800.81396484375 185.0417938232422 21146.37109375 203.0521697998047 3186.728759765625 213.06190490722656 4086.753662109375 229.0403289794922 17022.62109375 391.0928039550781 67229.5 END IONS BEGIN IONS TITLE=CCMSLIB00013576212 PEPMASS=466.094292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Glucobrassicin (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C2C(=C1)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 INCHIAUX=DNDNWOWHUWNBCK-PIAXYHQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576212 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576212 SCANS=823 50.18220138549805 3515.39501953125 51.7639274597168 9053.513671875 54.20872116088867 3399.9384765625 57.03434753417969 8501.2236328125 57.195091247558594 3927.33349609375 59.59577560424805 3362.890869140625 61.02916717529297 12737.525390625 69.03429412841797 21954.384765625 71.04997253417969 4499.23046875 71.99092102050781 75052.1640625 73.02898406982422 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IONS BEGIN IONS TITLE=CCMSLIB00013576214 PEPMASS=446.054533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Gluconasturtiin (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O INCHI=InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1 INCHIAUX=CKIJIGYDFNXSET-LFHLZQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576214 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576214 SCANS=1001 50.50437927246094 1491.0621337890625 57.215091705322266 1650.755615234375 62.71611404418945 1458.67919921875 87.68830871582031 1570.89697265625 92.55068969726562 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Histamine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=C(NC=N1)CCN 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576233 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576233 SCANS=140 56.61527633666992 1311.5787353515625 56.965476989746094 1313.1541748046875 57.00516128540039 1208.40234375 58.22452926635742 1167.2261962890625 60.046417236328125 1080.4703369140625 67.04266357421875 2671.534423828125 68.05020904541016 76181.078125 68.05394744873047 2722.9013671875 82.05318450927734 10073.6728515625 83.06095123291016 237624.046875 85.92424011230469 1647.954345703125 88.50382995605469 6033.57958984375 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TITLE=CCMSLIB00013576234 PEPMASS=156.076652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=histidine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576234 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576234 SCANS=159 56.05034255981445 103505.15625 57.8834114074707 37507.23828125 64.1949234008789 36954.78515625 68.05016326904297 86226.21875 76.22126007080078 41510.9765625 77.37379455566406 33611.48828125 81.04533386230469 145603.859375 81.78263092041016 38293.0546875 82.05307006835938 574278.0 83.06089782714844 2197968.5 92.5503158569336 72894.7265625 93.04515075683594 1608573.375 95.06076049804688 2352167.5 95.48035430908203 36707.671875 100.68125915527344 33874.921875 108.78135681152344 43960.69921875 110.05110168457031 82384.9453125 110.05586242675781 265467.0 110.05904388427734 294680.28125 110.07147979736328 39805324.0 110.08421325683594 148087.265625 110.08735656738281 295363.9375 110.09164428710938 99923.078125 110.10530090332031 67397.09375 111.05537414550781 228684.078125 112.08715057373047 61661.109375 138.06613159179688 84977.1171875 138.1511688232422 37059.0625 139.04974365234375 46396.890625 156.0501251220703 60656.1875 156.0765380859375 9504401.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576235 PEPMASS=132.06546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Hydroxyproline (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H](CN[C@@H]1C(=O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576235 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576235 SCANS=170 58.06596374511719 71337.4921875 60.056396484375 23485.0625 68.05020141601562 1737129.625 68.94857025146484 10771.37109375 69.0339584350586 11607.4404296875 72.08148193359375 39280.0078125 73.08480072021484 81356.0 77.04246520996094 9148.919921875 86.04975891113281 60987.390625 86.05181121826172 41061.0859375 86.06057739257812 7607491.5 86.0694808959961 28610.2265625 86.07160949707031 87299.578125 87.0444564819336 103760.6171875 87.0558090209961 220667.140625 87.07943725585938 12620.8681640625 90.04378509521484 40699.078125 90.04612731933594 18220.4921875 90.05543518066406 5479734.0 90.0670166015625 42556.6953125 92.55062866210938 15748.9951171875 104.08197021484375 13800.8388671875 114.05508422851562 323330.78125 114.06632232666016 199451.53125 114.09136962890625 30366.1484375 115.05030822753906 130849.140625 115.09925079345703 12262.17578125 115.10647583007812 53033.890625 125.02941131591797 13166.453125 132.04457092285156 43886.3125 132.06546020507812 5814892.0 132.0764923095703 5736682.0 132.09249877929688 51676.93359375 132.1020965576172 85583.6953125 132.13279724121094 31236.5703125 END IONS BEGIN IONS TITLE=CCMSLIB00013576236 PEPMASS=155.070053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Hydroxytyrosol (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=C(C=C1CCO)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576236 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576236 SCANS=1395 53.039329528808594 1987.92529296875 63.203670501708984 957.5101928710938 65.03898620605469 2171.138916015625 67.05473327636719 3956.212646484375 68.3650131225586 953.8821411132812 72.93769073486328 2776.221435546875 81.0702896118164 4211.8125 90.94815826416016 3817.60107421875 92.55260467529297 2542.259033203125 95.04335021972656 2580.5751953125 95.04956817626953 86333.015625 95.05470275878906 965.1546020507812 95.05601501464844 1096.554931640625 99.04515838623047 1024.378173828125 105.0450210571289 5648.03173828125 108.9583969116211 3274.203369140625 111.04383850097656 2950.22021484375 113.96390533447266 7451.5419921875 123.0440902709961 83256.0234375 123.05101013183594 1230.856689453125 123.053466796875 2197.22607421875 125.02274322509766 1365.0377197265625 131.9740447998047 15710.630859375 137.0230712890625 11283.916015625 137.13160705566406 1516.4390869140625 140.04676818847656 11916.736328125 155.03309631347656 5084.54638671875 155.0590362548828 2209.714599609375 155.07008361816406 15734.2919921875 155.08145141601562 1325.763427734375 159.91871643066406 1146.3162841796875 167.9706268310547 1619.88037109375 END IONS BEGIN IONS TITLE=CCMSLIB00013576237 PEPMASS=172.096653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Hydroxytyrosol (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=C(C=C1CCO)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576237 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576237 SCANS=1013 55.10542678833008 818.463623046875 67.05493927001953 2591.623779296875 70.0658187866211 93658.8671875 70.06875610351562 1087.7940673828125 71.3770523071289 1122.107177734375 72.11190795898438 1061.2135009765625 72.68182373046875 920.718017578125 84.9601058959961 2660.41748046875 84.9920425415039 1175.8232421875 85.0653076171875 3406.97705078125 89.58116912841797 1137.354736328125 90.66337585449219 1114.199462890625 92.42801666259766 1043.3404541015625 92.5475845336914 3047.843017578125 92.55390167236328 3523.70556640625 95.0494155883789 1260.2286376953125 96.04864501953125 1058.771484375 97.63532257080078 980.501708984375 98.06039428710938 332072.96875 107.98849487304688 1134.4091796875 112.07538604736328 3513.13916015625 113.79755401611328 1333.1162109375 125.96044921875 1406.334228515625 139.01792907714844 3186.42431640625 140.07040405273438 242031.578125 140.07852172851562 5179.42431640625 144.09007263183594 1905.07763671875 144.10169982910156 45422.9375 144.1105194091797 826.927001953125 148.97718811035156 1423.81640625 172.09640502929688 17962.6484375 172.1691436767578 3745.210205078125 END IONS BEGIN IONS TITLE=CCMSLIB00013576238 PEPMASS=247.143955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Hypaphorine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] INCHI=InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 INCHIAUX=AOHCBEAZXHZMOR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576238 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576238 SCANS=920 52.752471923828125 6399.15185546875 60.081607818603516 662006.1875 60.084197998046875 8750.341796875 69.8281478881836 5379.6943359375 78.75798034667969 6771.24951171875 91.05488586425781 18847.533203125 115.05455780029297 35070.51171875 117.05722045898438 9643.9140625 117.07000732421875 50965.2421875 118.06526947021484 824945.8125 118.07398223876953 14779.1845703125 124.08673095703125 14137.2490234375 132.0811004638672 12750.322265625 140.99612426757812 6567.7578125 142.06512451171875 93362.046875 143.07278442382812 137057.484375 144.04454040527344 25556.34375 144.08067321777344 651646.8125 145.0646514892578 20222.02734375 146.05987548828125 3012637.75 155.06051635742188 8643.8916015625 160.07516479492188 36407.78515625 170.05984497070312 242345.53125 188.07041931152344 4594901.0 188.098388671875 23433.474609375 188.10574340820312 33053.92578125 247.14361572265625 131121.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013576239 PEPMASS=269.125447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Hypaphorine (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] INCHI=InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 INCHIAUX=AOHCBEAZXHZMOR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576239 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576239 SCANS=883 51.76953887939453 1566.9931640625 52.512779235839844 1612.4991455078125 86.55689239501953 1679.902587890625 92.55098724365234 1920.7733154296875 93.21839141845703 1809.6143798828125 114.12194061279297 1880.5640869140625 134.38037109375 1859.886962890625 182.05743408203125 375274.4375 200.06822204589844 2667.532470703125 210.05221557617188 559803.0625 210.09376525878906 2834.821044921875 269.1256103515625 150486.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013576240 PEPMASS=157.076072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Indole-3-acetonitrile (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576240 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576240 SCANS=2088 51.18312454223633 907.1071166992188 51.88751983642578 1186.6934814453125 57.92240524291992 929.720703125 61.03559875488281 1188.917236328125 62.14352798461914 998.4763793945312 92.54814147949219 2474.23583984375 92.55374908447266 2426.34814453125 103.0545654296875 1822.25732421875 105.07337951660156 1607.0054931640625 105.81049346923828 1195.164306640625 115.0866470336914 4011.46142578125 117.05746459960938 193554.75 130.06509399414062 569806.6875 130.0850067138672 3701.243408203125 143.8338165283203 1104.8724365234375 157.06382751464844 2758.923828125 157.07586669921875 36558.90234375 176.40122985839844 1248.9696044921875 179.41363525390625 1235.817626953125 END IONS BEGIN IONS TITLE=CCMSLIB00013576241 PEPMASS=148.075485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Indole-3-carbinol (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576241 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576241 SCANS=310 56.14339828491211 996.5199584960938 61.0114631652832 4825.41796875 63.007015228271484 1087.7088623046875 82.06542205810547 2174.064208984375 84.0449447631836 5843.6962890625 88.03947448730469 1764.4588623046875 88.95294189453125 1602.3265380859375 89.02230072021484 1404.632568359375 92.5499496459961 6339.33935546875 97.00773620605469 4594.62109375 102.0374755859375 2784.191162109375 102.05509185791016 2058.7890625 103.03767395019531 1471.528564453125 103.05423736572266 1537.8690185546875 104.36420440673828 1076.002197265625 106.96269226074219 1167.4072265625 112.41686248779297 1036.26025390625 120.02352142333984 2151.60107421875 120.08064270019531 4469.7939453125 124.97403717041016 1202.0457763671875 130.03179931640625 1306.7802734375 133.0519256591797 4569.72705078125 139.5728302001953 1126.55078125 147.0629119873047 1144.151123046875 148.01795959472656 3917.110107421875 148.03895568847656 3445.987548828125 148.07571411132812 32895.57421875 148.0953369140625 5242.00634765625 148.1083984375 1040.404296875 END IONS BEGIN IONS TITLE=CCMSLIB00013576242 PEPMASS=190.086214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Indolepropionate (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576242 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576242 SCANS=1974 51.02418518066406 6544.10009765625 55.015995025634766 10427.2353515625 55.018699645996094 181918.359375 61.56818389892578 6486.6767578125 65.67278289794922 8380.8232421875 67.5322036743164 6281.814453125 92.54753875732422 16176.859375 92.55352020263672 20635.369140625 94.78980255126953 6939.80810546875 103.05448913574219 54864.35546875 130.04489135742188 34182.98046875 130.0494384765625 34457.87890625 130.0651092529297 5612053.5 130.0853729248047 35881.27734375 131.0391387939453 10393.0517578125 131.04908752441406 210587.421875 144.08033752441406 36460.4375 149.0592041015625 38977.43359375 153.7436981201172 7651.58935546875 158.58251953125 7638.10009765625 172.075439453125 870148.6875 172.09078979492188 16568.931640625 190.08607482910156 582608.125 193.79342651367188 7832.0107421875 END IONS BEGIN IONS TITLE=CCMSLIB00013576247 PEPMASS=132.101916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Isoleucine (known structural isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@@H](C(=O)O)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576247 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576247 SCANS=231 56.050418853759766 91467.2109375 57.058204650878906 96731.1015625 58.06601333618164 98518.46875 59.049991607666016 30041.759765625 59.28362274169922 27482.1015625 67.05516052246094 31177.185546875 69.06656646728516 30482.078125 69.07061004638672 4310502.5 73.06562042236328 58507.69921875 85.35295104980469 28127.4296875 86.06072998046875 96339.15625 86.07147979736328 30348.875 86.07281494140625 29360.2890625 86.07685852050781 58901.8359375 86.08305358886719 142208.125 86.0861587524414 360205.40625 86.08841705322266 373378.375 86.09696960449219 47623352.0 86.10582733154297 152477.09375 86.10796356201172 313165.875 86.1109619140625 87639.9453125 86.11991119384766 45941.203125 88.53153228759766 25975.068359375 90.0555191040039 93661.5 132.066162109375 51203.93359375 132.07669067382812 86872.875 132.10182189941406 1899925.125 END IONS BEGIN IONS TITLE=CCMSLIB00013576248 PEPMASS=345.138721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Isomalt (known structural isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O INCHI=InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 INCHIAUX=SERLAGPUMNYUCK-BLEZHGCXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576248 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576248 SCANS=191 55.01852798461914 3698.59814453125 55.05491256713867 4794.81689453125 55.68844985961914 1783.2088623046875 56.05033874511719 1742.754150390625 57.03437042236328 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111.04430389404297 71372.9609375 116.03414916992188 2358.293212890625 117.05459594726562 7784.248046875 117.99056243896484 1933.08154296875 122.0711898803711 4668.49072265625 127.03829193115234 4248.97998046875 129.040283203125 2319.093017578125 129.05462646484375 150533.703125 129.0626983642578 2170.967529296875 130.0493927001953 5428.1416015625 133.06077575683594 9788.30078125 134.04469299316406 5711.6640625 134.05950927734375 2609.01123046875 135.0478515625 4000.701904296875 135.06378173828125 3490.345947265625 137.05841064453125 1803.3494873046875 144.1018829345703 27651.8125 145.04916381835938 2504.060791015625 147.06509399414062 103924.640625 148.00326538085938 2245.371337890625 148.0596160888672 5648.24462890625 149.02659606933594 2391.7470703125 150.06320190429688 8104.92431640625 152.07025146484375 7937.75048828125 153.07347106933594 6350.740234375 165.0756378173828 93727.6015625 166.05340576171875 16325.4267578125 168.0479278564453 6355.7294921875 168.06195068359375 2091.688720703125 168.07322692871094 10294.126953125 170.08047485351562 6807.07763671875 171.08372497558594 5903.130859375 176.1107635498047 2221.634521484375 183.08621215820312 140979.53125 183.0998077392578 1634.055908203125 183.10353088378906 2782.7822265625 211.02308654785156 1890.5516357421875 321.1478576660156 2123.50927734375 END IONS BEGIN IONS TITLE=CCMSLIB00013576249 PEPMASS=367.120667 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Isomalt (known structural isomers: 2; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O INCHI=InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 INCHIAUX=SERLAGPUMNYUCK-BLEZHGCXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576249 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576249 SCANS=178 50.04253387451172 10786.8876953125 50.14764404296875 11117.2626953125 56.303077697753906 11099.1357421875 58.01435470581055 10996.728515625 59.812469482421875 10497.537109375 85.09828186035156 13060.3837890625 91.77879333496094 21335.072265625 92.55130004882812 16008.96484375 96.40098571777344 10538.685546875 119.32998657226562 12347.322265625 119.63054656982422 12413.5771484375 185.04164123535156 33528.625 203.05296325683594 14427.54296875 205.04861450195312 26612.30859375 205.06822204589844 806196.1875 232.7606964111328 14911.298828125 366.9962158203125 27850.158203125 367.02447509765625 62068.79296875 367.0436706542969 46753.36328125 367.1203308105469 9764766.0 367.1972961425781 54363.4140625 367.2156677246094 71606.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013576250 PEPMASS=177.075674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Isopropylmalic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(CC(=O)O)(C(=O)O)O INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576250 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576250 SCANS=809 55.13870620727539 1031.1224365234375 67.0549087524414 4014.130126953125 71.04985809326172 246394.15625 85.0654525756836 1536.2100830078125 85.20750427246094 1126.6485595703125 89.1852798461914 1023.6953125 90.94812774658203 1296.6397705078125 92.54881286621094 4714.169921875 92.6596908569336 1138.7783203125 95.04969787597656 7170.24658203125 113.05994415283203 49900.73046875 113.96404266357422 4555.17822265625 122.51678466796875 2236.767333984375 127.60382843017578 1096.85986328125 131.05007934570312 2133.640380859375 131.0702362060547 372837.40625 131.52218627929688 2836.01708984375 131.974365234375 7205.216796875 141.05462646484375 6284.72119140625 147.0664825439453 1103.580322265625 160.07537841796875 17573.822265625 160.08749389648438 1809.3193359375 161.00392150878906 1132.5830078125 END IONS BEGIN IONS TITLE=CCMSLIB00013576251 PEPMASS=199.057732 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Isopropylmalic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(CC(=O)O)(C(=O)O)O INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576251 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576251 SCANS=800 53.31334686279297 849.6842651367188 56.928794860839844 1155.9500732421875 83.08595275878906 1736.9410400390625 90.57933807373047 974.4411010742188 92.54857635498047 1718.85791015625 97.00796508789062 10392.5458984375 105.241455078125 1128.1998291015625 106.7276840209961 1142.6815185546875 106.99197387695312 3086.720703125 121.10051727294922 1166.4383544921875 124.33958435058594 1200.2139892578125 125.00255584716797 35375.265625 125.01185607910156 2027.3497314453125 137.05697631835938 3276.904052734375 153.0521240234375 3932.556396484375 158.00265502929688 6959.90234375 163.14767456054688 1694.6497802734375 176.01307678222656 14098.8251953125 199.0574493408203 135822.625 209.0801544189453 1333.510986328125 END IONS BEGIN IONS TITLE=CCMSLIB00013576252 PEPMASS=194.102416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Isopropylmalic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(CC(=O)O)(C(=O)O)O INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576252 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576252 SCANS=801 50.00115203857422 952.9249877929688 51.38764190673828 997.1911010742188 58.06587600708008 1628.630126953125 71.04981231689453 57319.67578125 72.56920623779297 1072.4942626953125 72.8846206665039 1051.346923828125 87.39720153808594 1222.887451171875 88.8456039428711 1176.122314453125 92.54792022705078 1595.7076416015625 92.55299377441406 2784.3505859375 105.97555541992188 1134.906982421875 107.04925537109375 2431.898193359375 113.05994415283203 12824.5126953125 127.3363037109375 1253.0240478515625 131.07017517089844 321681.1875 135.0438995361328 18645.220703125 141.0543670654297 1826.0389404296875 141.607421875 1109.504150390625 149.0595703125 6174.67724609375 170.97235107421875 2373.859619140625 177.07554626464844 14828.6083984375 194.1021728515625 1895.079345703125 194.11724853515625 26291.65234375 END IONS BEGIN IONS TITLE=CCMSLIB00013576258 PEPMASS=365.104858 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Lactose (known structural isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-JVCRWLNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576258 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576258 SCANS=169 50.509193420410156 5903.26953125 63.914859771728516 5916.126953125 66.78385925292969 6568.55126953125 69.51599884033203 6035.27001953125 69.77162170410156 6371.29736328125 91.27446746826172 14576.0908203125 92.55157470703125 11392.79296875 103.38372802734375 7265.005859375 185.04196166992188 216457.90625 203.05233764648438 772962.8125 245.0615692138672 10304.25 252.78521728515625 8858.1455078125 275.0726013183594 93250.0703125 303.29486083984375 10573.1796875 305.0842590332031 58439.07421875 347.0942077636719 104421.6484375 364.9841003417969 16500.306640625 365.0096435546875 53895.05859375 365.1048583984375 7424146.0 365.1781005859375 32055.54296875 365.2007751464844 47562.01953125 385.5892028808594 8468.056640625 END IONS BEGIN IONS TITLE=CCMSLIB00013576259 PEPMASS=360.149567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Lactose (known structural isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-JVCRWLNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576259 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576259 SCANS=173 53.039459228515625 10306.3095703125 55.01872253417969 63561.140625 56.27842712402344 4355.494140625 57.034297943115234 64865.52734375 58.033363342285156 4762.86181640625 61.02922439575195 193130.6875 69.03422546386719 335032.78125 69.03720092773438 3384.650390625 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263.0545654296875 47528.15625 273.01324462890625 49684.13671875 273.0262756347656 41203.2578125 273.0751953125 8573450.0 273.1229248046875 49853.23046875 273.1369323730469 56688.69921875 279.0486755371094 7862.2734375 281.0653381347656 14223.5166015625 285.07464599609375 30035.68359375 297.078857421875 27426.966796875 299.0749816894531 5053.953125 315.0863342285156 55860.9140625 339.086181640625 60281.2578125 351.08502197265625 9726.5322265625 363.082275390625 5698.9248046875 365.10107421875 15089.9130859375 381.0968017578125 9954.6923828125 382.0442199707031 4539.25439453125 383.11083984375 30049.537109375 399.10546875 12333.0146484375 401.1250305175781 5444.05029296875 417.1155090332031 12140.34765625 419.1290588378906 5923.77294921875 435.1268615722656 18164.607421875 447.34295654296875 7443.1728515625 END IONS BEGIN IONS TITLE=CCMSLIB00013576286 PEPMASS=379.222582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Neotame (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576286 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576286 SCANS=2166 57.070674896240234 10322.0390625 59.1961669921875 1761.6234130859375 63.002174377441406 1585.9315185546875 85.10173034667969 49196.46875 88.03984832763672 21232.759765625 91.05470275878906 19372.595703125 92.54617309570312 1887.18505859375 92.55123138427734 8002.16796875 103.05462646484375 2172.5947265625 103.21417236328125 1712.4678955078125 112.11226654052734 27768.87109375 120.08086395263672 78395.71875 121.06465911865234 3596.568359375 122.13032531738281 1699.9757080078125 123.02774047851562 1787.864990234375 128.1433868408203 16359.62109375 130.12252807617188 3297.405029296875 140.1068115234375 3032.6748046875 154.12257385253906 23319.03515625 163.07504272460938 3511.50732421875 165.05418395996094 2392.33203125 166.4774169921875 1665.8314208984375 172.13296508789062 599668.5 180.08544921875 2201.907470703125 180.10166931152344 67679.4453125 200.07077026367188 3855.69384765625 222.3188934326172 1849.07958984375 231.18533325195312 11238.1572265625 259.18017578125 74948.9765625 301.1907043457031 2481.814697265625 319.20098876953125 119349.40625 361.212646484375 4125.71630859375 379.1827392578125 2173.763916015625 379.2220458984375 127520.0859375 END IONS BEGIN IONS TITLE=CCMSLIB00013576287 PEPMASS=401.20468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Neotame (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576287 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576287 SCANS=2090 50.520267486572266 3207.823974609375 53.24333190917969 1818.33544921875 53.46272277832031 1987.604736328125 66.85417175292969 1810.4931640625 100.29874420166016 6067.52490234375 120.98987579345703 4136.80029296875 150.12513732910156 26321.673828125 178.11947631835938 2588.517822265625 194.11514282226562 9697.4345703125 202.04429626464844 9804.826171875 202.05337524414062 7122.2431640625 202.08352661132812 1602423.625 202.12278747558594 12173.4853515625 212.0677490234375 14615.6533203125 225.95704650878906 2322.746826171875 230.07766723632812 11234.8125 256.0939636230469 344920.75 257.0897216796875 5129.5419921875 258.0732421875 18958.92578125 282.0723571777344 4110.55029296875 298.09234619140625 8341.1279296875 300.0836181640625 516295.90625 339.2044372558594 8182.12890625 341.18292236328125 250461.5625 383.1415710449219 2629.2900390625 383.19342041015625 171565.53125 383.2439270019531 5119.818359375 401.0636901855469 5920.328125 401.0947570800781 25676.083984375 401.1162414550781 20616.85546875 401.20404052734375 3412661.25 401.29150390625 18978.21875 401.3137512207031 24351.05078125 401.3450622558594 8613.4462890625 END IONS BEGIN IONS TITLE=CCMSLIB00013576289 PEPMASS=294.206055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Nordihydrocapsaicin (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) INCHIAUX=VQEONGKQWIFHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576289 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576289 SCANS=2546 61.83150863647461 158111.734375 65.03929138183594 197052.890625 81.07054138183594 991097.4375 91.05467987060547 231310.3125 91.38569641113281 180248.671875 92.54863739013672 514112.84375 94.04151916503906 1025453.5 107.04957580566406 196580.578125 122.03633880615234 5997443.0 123.11690521240234 2221806.75 137.05955505371094 132282184.0 137.08108520507812 806975.25 137.08737182617188 321093.5625 139.11155700683594 231728.296875 141.12803649902344 258326.3125 158.15377807617188 2333323.5 167.1604461669922 184023.21875 170.1536407470703 1912750.875 188.05738830566406 185560.578125 274.31524658203125 204506.6875 301.63677978515625 211184.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013576290 PEPMASS=316.190734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Nordihydrocapsaicin (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) INCHIAUX=VQEONGKQWIFHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576290 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576290 SCANS=2626 55.0185432434082 2130.789794921875 73.404296875 1199.548828125 84.36488342285156 1500.527099609375 92.55180358886719 1767.1959228515625 97.06499481201172 10284.04296875 112.18756103515625 1387.7188720703125 119.0858154296875 2196.196533203125 121.10121154785156 2361.878662109375 123.0802993774414 4277.28076171875 123.11752319335938 1401.568115234375 131.0854034423828 1311.9752197265625 145.10157775878906 1704.8499755859375 151.11207580566406 1796.600830078125 153.126953125 3763.3779296875 157.10084533691406 2095.41162109375 165.1268310546875 5738.89404296875 183.11672973632812 1879.9754638671875 188.10694885253906 24539.23828125 197.13233947753906 3842.107177734375 220.13304138183594 4242.52197265625 243.07147216796875 1491.369873046875 284.1634826660156 2843.258056640625 301.2135925292969 2110.330810546875 316.19134521484375 11395.4365234375 END IONS BEGIN IONS TITLE=CCMSLIB00013576291 PEPMASS=300.289764 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCC(=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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576291 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576291 SCANS=2614 55.05506896972656 1271.70263671875 57.070674896240234 2871.979736328125 67.05486297607422 1468.1495361328125 69.07054138183594 5522.8798828125 71.08597564697266 1847.7686767578125 74.99224853515625 1071.79296875 81.07048034667969 4242.9775390625 83.08592987060547 5996.74755859375 95.08570098876953 4450.150390625 97.06495666503906 3261.065673828125 97.10189819335938 6787.57568359375 100.07615661621094 2443.594482421875 100.18606567382812 1379.1890869140625 104.22919464111328 1225.255859375 109.10126495361328 3850.716796875 111.1174087524414 2755.48193359375 114.09134674072266 2739.2626953125 119.22407531738281 1412.2587890625 121.10140991210938 3048.890625 123.11683654785156 1762.5404052734375 125.09603881835938 1923.4620361328125 135.11656188964844 4002.961669921875 136.9839324951172 1488.5185546875 149.13233947753906 4061.199951171875 163.14808654785156 1592.201171875 165.1640625 1540.55517578125 165.97760009765625 4308.69921875 174.19033813476562 1392.2298583984375 247.24087524414062 8116.2822265625 265.2523193359375 6566.0400390625 282.2786560058594 21685.419921875 300.99114990234375 4398.70947265625 END IONS BEGIN IONS TITLE=CCMSLIB00013576293 PEPMASS=262.070744 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Oxolinic Acid (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576293 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576293 SCANS=1833 59.176517486572266 16416.416015625 59.68843078613281 15911.0673828125 65.51615142822266 62553.3671875 65.51921081542969 28105.390625 70.20291900634766 21873.1484375 74.22625732421875 23114.916015625 77.16680908203125 20124.169921875 77.51527404785156 18828.904296875 92.54825592041016 102561.53125 92.55452728271484 36006.27734375 92.69351196289062 21945.197265625 99.02245330810547 24151.14453125 111.2901840209961 18716.35546875 115.0543441772461 20811.998046875 118.06529998779297 110462.90625 120.44452667236328 18670.08203125 126.6098403930664 23191.275390625 130.0649871826172 184307.390625 132.08084106445312 26319.259765625 133.0281982421875 29714.951171875 133.23854064941406 21315.61328125 142.0650634765625 75702.1875 146.06021118164062 191569.8125 148.03890991210938 349977.3125 150.03228759765625 25712.05078125 158.02317810058594 103324.015625 158.0598602294922 527955.75 160.03900146484375 368739.875 170.0597381591797 74708.0703125 172.03919982910156 254061.640625 173.04701232910156 70104.578125 173.0830078125 22522.041015625 176.0330047607422 41859.98046875 176.0701446533203 145630.125 186.05477905273438 102667.5390625 187.02587890625 65539.2890625 187.062255859375 69464.59375 188.0339813232422 280899.125 188.07081604003906 156880.109375 188.1073760986328 148748.828125 192.5026397705078 25283.58203125 200.07054138183594 239878.0625 201.04238891601562 104665.1484375 214.01405334472656 50599.671875 215.0198516845703 188582.78125 216.02928161621094 266314.0625 216.06478881835938 513875.78125 224.86492919921875 23007.87890625 229.03738403320312 105669.9921875 233.03184509277344 250763.71875 234.039306640625 1828183.0 244.05996704101562 1589178.5 244.1697235107422 73308.40625 261.9802551269531 49507.44140625 261.9966125488281 66956.078125 262.0128479003906 224529.109375 262.02447509765625 210948.0625 262.0705871582031 33725316.0 262.1161193847656 143289.703125 262.128662109375 236675.359375 262.1780090332031 45805.4140625 264.07427978515625 60639.4765625 281.4670104980469 23811.22265625 END IONS BEGIN IONS TITLE=CCMSLIB00013576296 PEPMASS=274.273804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576296 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576296 SCANS=2511 57.068355560302734 6816.255859375 57.07075500488281 75096.7734375 58.065940856933594 4780.56787109375 59.321102142333984 4785.08154296875 68.56717681884766 7706.46630859375 70.06584167480469 166604.0 70.07160949707031 5537.63232421875 71.08621215820312 43091.73828125 85.10163116455078 10924.0966796875 86.07791900634766 5300.66455078125 88.07621002197266 329957.65625 88.08072662353516 4956.69287109375 88.081787109375 8535.095703125 92.55109405517578 25009.525390625 102.09162902832031 111932.9765625 106.08656311035156 267342.3125 122.09518432617188 6220.74267578125 124.07565307617188 9152.892578125 131.494873046875 5174.0771484375 133.6883087158203 5283.77099609375 135.04385375976562 51003.1875 135.5040740966797 6005.49560546875 139.09860229492188 4926.01171875 203.06085205078125 11618.595703125 212.23681640625 46615.2421875 230.24783325195312 42016.35546875 256.23583984375 7587.48779296875 256.2630310058594 355065.6875 256.2908020019531 7951.36083984375 274.1091613769531 5698.26953125 274.14361572265625 45979.68359375 274.2116394042969 34979.1015625 274.2735900878906 5651250.5 274.321533203125 25215.18359375 274.3361511230469 37242.81640625 END IONS BEGIN IONS TITLE=CCMSLIB00013576297 PEPMASS=220.117821 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576297 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576297 SCANS=406 50.52614974975586 1547.6669921875 54.34363555908203 1463.4541015625 55.01872634887695 4557.912109375 55.028682708740234 1337.7835693359375 55.05510330200195 4041.747802734375 56.013919830322266 2115.182373046875 56.8300895690918 1314.3270263671875 57.070735931396484 33782.1171875 59.049964904785156 33303.76171875 60.0451774597168 2503.390625 61.02927017211914 1965.002685546875 65.03934478759766 2206.575439453125 67.05174255371094 2496.255126953125 67.05499267578125 35020.0703125 67.88517761230469 1479.209716796875 69.07056427001953 35206.0078125 70.02943420410156 33850.2890625 72.04508972167969 88652.9296875 72.04840087890625 1247.2322998046875 73.02909851074219 22940.478515625 73.065673828125 2897.39306640625 74.02423858642578 12066.4814453125 74.09732818603516 1421.81201171875 75.61420440673828 1672.026123046875 79.05459594726562 1781.46728515625 81.07051849365234 3925.166015625 83.04960632324219 11405.4921875 85.06006622314453 2811.505859375 85.06533813476562 99984.1640625 86.09690856933594 15612.8681640625 87.08097076416016 19866.25390625 88.03972625732422 1925.9693603515625 89.8410415649414 1885.087646484375 90.04376220703125 7985.16455078125 90.0459213256836 3666.07568359375 90.05545806884766 1081571.75 90.06697845458984 7882.85595703125 90.07047271728516 2916.4521484375 92.54915618896484 2566.529052734375 94.48513793945312 1652.2989501953125 95.0433120727539 2686.42333984375 95.0495834350586 74493.4609375 95.05960083007812 2138.422119140625 96.08110809326172 21385.4765625 98.01748657226562 4095.18310546875 98.02403259277344 96388.25 98.03067016601562 2932.66357421875 99.08108520507812 2186.615478515625 100.0396499633789 30980.197265625 103.06865692138672 3908.31787109375 103.07565307617188 101660.140625 109.07630920410156 9479.1630859375 112.07592010498047 8600.3486328125 113.0599365234375 39154.8984375 113.24263000488281 1559.3270263671875 114.09156036376953 2399.398193359375 116.03439331054688 276852.40625 118.05021667480469 3026.4267578125 124.07573699951172 281442.90625 128.03416442871094 4033.975830078125 130.08615112304688 7007.8154296875 131.0702667236328 30806.294921875 132.1021270751953 7658.39453125 134.0440216064453 1509.6026611328125 138.09104919433594 2413.571044921875 142.0861358642578 131854.21875 148.09625244140625 3693.69287109375 156.10191345214844 22021.560546875 160.08645629882812 1052.3712158203125 160.09657287597656 44483.625 166.08612060546875 43255.8046875 172.09617614746094 5014.85888671875 174.1123504638672 42879.30859375 184.09661865234375 379017.65625 202.1071319580078 570301.6875 202.14639282226562 4732.70654296875 220.11767578125 687368.0625 220.16212463378906 5478.89306640625 END IONS BEGIN IONS TITLE=CCMSLIB00013576298 PEPMASS=242.099637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576298 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576298 SCANS=411 60.52372360229492 4053.10693359375 67.88428497314453 1550.6856689453125 70.46440887451172 1322.6829833984375 75.03108215332031 1318.16162109375 92.55142211914062 2542.214599609375 112.0371322631836 88196.5859375 124.85324096679688 1461.233642578125 125.0571060180664 5267.62939453125 134.05982971191406 5512.8203125 146.0586395263672 1840.61572265625 152.06797790527344 1694.27294921875 153.05210876464844 120071.40625 153.06227111816406 1709.6126708984375 153.0651092529297 2288.530029296875 167.63072204589844 1485.8411865234375 168.02584838867188 1993.5028076171875 171.0626220703125 14447.12109375 194.07876586914062 8027.8203125 199.15640258789062 1515.2972412109375 208.70445251464844 1690.8282470703125 224.0662384033203 2248.281494140625 224.08914184570312 153326.796875 242.0476837158203 13659.318359375 242.05963134765625 7985.32958984375 242.09950256347656 1900384.0 242.15057373046875 11535.6640625 END IONS BEGIN IONS TITLE=CCMSLIB00013576299 PEPMASS=258.073965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576299 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576299 SCANS=433 54.563270568847656 870.401123046875 56.051700592041016 1066.2303466796875 92.54689025878906 2267.50390625 92.5531997680664 5543.34765625 142.61180114746094 1326.969970703125 149.36807250976562 1229.4072265625 164.0230712890625 8616.0087890625 174.0076904296875 1851.1270751953125 182.03334045410156 3489.081298828125 228.0526580810547 1852.0836181640625 258.0709533691406 4128.59619140625 276.07513427734375 6814.48291015625 END IONS BEGIN IONS TITLE=CCMSLIB00013576301 PEPMASS=203.052356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Paraxanthine (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN1C=NC2=C1C(=O)N(C(=O)N2)C 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576301 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576301 SCANS=181 50.762855529785156 3001.25830078125 62.26688766479492 2872.4140625 66.8215560913086 2752.643798828125 68.74188995361328 2614.46533203125 72.24251556396484 2973.837646484375 80.50331115722656 2905.072509765625 92.55021667480469 6039.435546875 144.10166931152344 48117.875 174.87222290039062 3051.281005859375 185.0424041748047 5754.81298828125 203.05235290527344 1740683.625 END IONS BEGIN IONS TITLE=CCMSLIB00013576304 PEPMASS=165.054412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1/C=C/C(=O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576304 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576304 SCANS=1230 55.56576919555664 1081.29443359375 63.02434158325195 1066.2059326171875 65.03951263427734 3194.57275390625 67.81269836425781 1146.97607421875 91.04885864257812 2772.72705078125 91.05467987060547 67495.0546875 92.5501937866211 2144.037109375 95.04954528808594 4248.21875 107.06095886230469 1276.262451171875 119.04924011230469 241862.1875 123.04409790039062 9043.705078125 147.01953125 4932.0048828125 147.0245819091797 3807.29638671875 147.04383850097656 808833.3125 147.06790161132812 5613.14453125 147.0748748779297 1755.9632568359375 165.054443359375 17546.603515625 END IONS BEGIN IONS TITLE=CCMSLIB00013576305 PEPMASS=165.054514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1/C=C/C(=O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576305 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576305 SCANS=239 53.039466857910156 2763.71044921875 53.78193664550781 3048.794677734375 55.018707275390625 9545.833984375 63.466888427734375 2897.92333984375 65.03945922851562 3213.562255859375 65.64735412597656 2783.348876953125 68.65824890136719 2692.6201171875 73.0290298461914 10180.1142578125 75.71257781982422 2815.7470703125 77.03910064697266 3395.743408203125 79.26476287841797 2640.004150390625 90.92497253417969 8180.88671875 91.04896545410156 4491.37060546875 91.05473327636719 82343.234375 92.54951477050781 3377.917724609375 92.94071960449219 90708.6328125 93.07050323486328 10975.2568359375 94.95637512207031 5425.91357421875 95.04959106445312 437975.125 96.04478454589844 2880.339111328125 97.33529663085938 2992.9931640625 103.05461120605469 34285.58203125 105.04503631591797 15135.6103515625 106.95585632324219 6483.9482421875 109.0650863647461 21745.5625 113.65070343017578 2746.103515625 118.95631408691406 15537.1474609375 119.0492935180664 432771.9375 119.05838775634766 3721.611328125 120.05696105957031 3108.52685546875 120.9352035522461 32992.48046875 120.97154235839844 2900.838134765625 121.06486511230469 27752.478515625 122.95085906982422 13834.1748046875 123.02568817138672 9157.4462890625 123.04414367675781 1171954.625 129.20321655273438 3016.529052734375 136.96615600585938 25363.9375 137.05931091308594 22784.763671875 138.2467041015625 2788.03369140625 146.95045471191406 25290.294921875 147.04393005371094 242234.8125 164.96112060546875 57291.6015625 165.05441284179688 65998.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013576306 PEPMASS=165.054687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1/C=C/C(=O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576306 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576306 SCANS=1366 51.817352294921875 2596.471923828125 61.34687042236328 2487.6064453125 61.6106071472168 2435.242919921875 65.03955078125 8142.26318359375 65.86821746826172 2408.213134765625 91.04621124267578 3460.771240234375 91.0546875 226814.78125 92.54867553710938 4216.435546875 95.04957580566406 16472.7734375 103.31610870361328 2811.514892578125 119.04924011230469 875291.9375 119.06648254394531 5845.794921875 123.04399108886719 28797.576171875 147.01934814453125 19169.083984375 147.02487182617188 12256.3955078125 147.04383850097656 2845762.75 147.0677032470703 18612.8359375 165.05447387695312 76575.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013576307 PEPMASS=182.081112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1/C=C/C(=O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576307 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576307 SCANS=237 54.749534606933594 31478.8203125 55.15591049194336 27887.736328125 58.847679138183594 29598.576171875 65.03939819335938 40702.0234375 66.30851745605469 31011.568359375 91.05473327636719 2982195.0 92.55294036865234 46020.55859375 95.04957580566406 1314996.125 103.05443572998047 126828.2890625 107.04952239990234 151522.515625 109.06523895263672 149225.625 118.0653076171875 195996.203125 119.04927062988281 5540026.5 121.06514739990234 204468.875 123.04413604736328 7572054.5 136.05465698242188 93147.8125 136.0589141845703 90300.0234375 136.07557678222656 18696226.0 136.0969696044922 122912.3359375 137.0596923828125 113359.6796875 146.24974060058594 41567.72265625 147.0348663330078 62787.921875 147.0438690185547 3234104.0 164.96180725097656 143857.359375 165.05445861816406 8857588.0 181.9805450439453 45096.48828125 182.0810089111328 1137144.875 END IONS BEGIN IONS TITLE=CCMSLIB00013576308 PEPMASS=182.081213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1/C=C/C(=O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576308 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576308 SCANS=1529 50.41069793701172 888.4450073242188 54.822147369384766 869.6321411132812 55.149314880371094 973.0322265625 58.3402099609375 1046.109375 60.77898406982422 947.9630126953125 67.36568450927734 1071.9793701171875 71.38787841796875 960.7994384765625 75.73052215576172 1236.9234619140625 81.20452117919922 1015.83251953125 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1875.9931640625 275.0670471191406 3032.889404296875 275.0908508300781 220124.25 379.04736328125 1811.8194580078125 384.3023681640625 1973.828125 458.2923583984375 1972.953857421875 END IONS BEGIN IONS TITLE=CCMSLIB00013576318 PEPMASS=454.170041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Phloridzin (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576318 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576318 SCANS=271 56.53096389770508 1695.6318359375 75.2502212524414 1804.508056640625 85.57828521728516 1895.5616455078125 91.04893493652344 3088.40869140625 91.05467987060547 66626.9921875 92.54784393310547 4666.99755859375 95.04967498779297 29100.072265625 103.05416870117188 3265.010986328125 107.04949188232422 4361.6162109375 109.0650863647461 4776.39501953125 118.06526947021484 3907.54638671875 119.04924774169922 144290.375 121.06478118896484 8666.84765625 123.0349349975586 4753.82568359375 123.04411315917969 210021.078125 136.07557678222656 641564.125 137.05995178222656 4896.0986328125 147.03500366210938 1848.3009033203125 147.0438232421875 100222.40625 165.05445861816406 550245.3125 182.0810089111328 512789.4375 209.22869873046875 1889.159912109375 246.88475036621094 1900.783203125 283.02593994140625 2305.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013576319 PEPMASS=475.099908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Phloridzin (known structural isomers: 0; isobaric peaks in run: 0) [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576319 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576319 SCANS=1754 60.77871322631836 1509.6678466796875 77.00628662109375 1802.012451171875 79.00184631347656 1639.1402587890625 84.04488372802734 2962.41748046875 92.55005645751953 1772.6357421875 94.14019775390625 1832.7786865234375 99.22842407226562 2018.8681640625 102.05506896972656 5567.57470703125 114.05506896972656 2373.200439453125 120.0112075805664 4712.81005859375 122.007568359375 1911.70263671875 146.02696228027344 22700.515625 148.022705078125 6765.6376953125 192.1018829345703 3170.982421875 193.66244506835938 1788.7779541015625 196.09706115722656 3151.902587890625 243.623291015625 1856.7237548828125 252.1213836669922 2733.59423828125 279.48504638671875 1743.6236572265625 461.8465881347656 2282.774169921875 END IONS BEGIN IONS TITLE=CCMSLIB00013576320 PEPMASS=660.868347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Phytic acid (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O INCHI=InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) INCHIAUX=IMQLKJBTEOYOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576320 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576320 SCANS=309 50.57844924926758 1739.68115234375 51.656837463378906 2571.588134765625 57.76544189453125 1819.1231689453125 65.51746368408203 1849.9033203125 66.4918212890625 1999.7073974609375 81.02946472167969 2375.0068359375 81.03410339355469 40891.03125 86.54305267333984 2165.668212890625 92.54984283447266 4904.34814453125 98.98454284667969 78397.6796875 109.0287094116211 53834.34765625 116.99496459960938 7468.3095703125 125.0228500366211 3748.187744140625 160.9997100830078 42197.5078125 178.95034790039062 44029.06640625 179.00949096679688 3960.200439453125 188.99459838867188 56774.6796875 196.96092224121094 5974.646484375 198.59616088867188 2389.76611328125 207.00511169433594 20889.494140625 240.9656524658203 4379.3310546875 258.9160461425781 8452.720703125 258.9776306152344 3054.298828125 268.96063232421875 34983.8984375 286.9713439941406 59454.921875 293.38934326171875 2785.27978515625 304.9814758300781 8330.5205078125 324.80712890625 2642.359130859375 348.92169189453125 2987.491455078125 360.14471435546875 2465.810791015625 366.93695068359375 45561.13671875 384.9481506347656 16937.62890625 402.9573974609375 6245.76708984375 428.8906555175781 3596.286376953125 446.846435546875 4098.56982421875 446.90325927734375 52912.44921875 464.9142150878906 51425.89453125 481.619873046875 2436.727294921875 482.9228820800781 13294.0703125 485.2522277832031 2586.170654296875 526.8687744140625 3693.438720703125 544.8809814453125 20427.23046875 562.8919677734375 31313.3671875 580.8983764648438 7886.7705078125 624.8462524414062 4490.7294921875 631.8081665039062 2421.5693359375 642.85009765625 6272.640625 646.2808837890625 2635.814208984375 660.8695068359375 4096.744140625 664.6826171875 2443.992431640625 END IONS BEGIN IONS TITLE=CCMSLIB00013576321 PEPMASS=660.868225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Phytic acid (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O INCHI=InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) INCHIAUX=IMQLKJBTEOYOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576321 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576321 SCANS=481 51.65683364868164 2915.6171875 53.039329528808594 1953.6273193359375 81.03001403808594 2876.675537109375 81.03409576416016 36051.39453125 92.54776763916016 11577.3310546875 92.55423736572266 7177.69970703125 95.10414123535156 2622.771240234375 98.97805786132812 2475.036376953125 98.98455810546875 70299.6875 109.02870178222656 45305.1640625 109.53538513183594 2174.25732421875 113.95616149902344 2181.766845703125 114.5753402709961 2464.73095703125 116.99462890625 6054.345703125 125.0235595703125 2565.4765625 133.00418090820312 2281.8828125 160.98895263671875 2585.737060546875 160.99960327148438 32210.048828125 178.9501953125 40273.25390625 179.00941467285156 4749.2333984375 188.99464416503906 42825.8984375 196.95997619628906 4487.7958984375 207.00535583496094 16596.974609375 258.91607666015625 8259.990234375 258.9757995605469 4193.291015625 268.960693359375 32160.6171875 286.9712219238281 47388.09765625 290.4934387207031 2365.698974609375 304.981201171875 8806.8359375 310.0310974121094 2045.184326171875 329.41217041015625 2484.4423828125 348.92767333984375 2963.383056640625 350.23095703125 2212.270263671875 366.9375305175781 41455.50390625 384.94879150390625 19012.201171875 386.1878967285156 2250.0546875 402.95697021484375 7838.12060546875 446.90313720703125 47533.7890625 464.8516540527344 3194.36328125 464.9139099121094 46334.984375 482.9228820800781 8838.7099609375 484.0235595703125 2734.02197265625 529.0675048828125 2833.14306640625 544.8822631835938 19359.771484375 562.8914184570312 25608.068359375 580.8969116210938 4298.01953125 601.1451416015625 2274.997314453125 602.1218872070312 2460.955810546875 624.8438720703125 3977.24853515625 642.8519287109375 6436.0966796875 660.8578491210938 3790.1162109375 END IONS BEGIN IONS TITLE=CCMSLIB00013576322 PEPMASS=660.867676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Phytic acid (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O INCHI=InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) INCHIAUX=IMQLKJBTEOYOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576322 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576322 SCANS=367 53.03949737548828 2552.06201171875 57.201778411865234 1799.0982666015625 60.54254150390625 1824.9669189453125 61.87898254394531 1793.7601318359375 67.40031433105469 1912.8106689453125 69.38337707519531 2099.858642578125 81.03413391113281 29343.140625 92.55270385742188 5415.04443359375 98.98456573486328 59933.0625 109.02181243896484 3377.267822265625 109.02864074707031 43963.5078125 116.99507141113281 4333.8427734375 138.51783752441406 2395.180908203125 160.99969482421875 31850.4375 167.62391662597656 2397.194091796875 178.95010375976562 38204.8828125 179.01075744628906 4138.65576171875 186.97898864746094 2745.3974609375 188.99441528320312 49862.51953125 196.9606475830078 3037.123046875 207.0046844482422 15191.8125 258.91607666015625 7893.3544921875 258.977783203125 3615.869873046875 268.9607849121094 33826.15625 286.9712219238281 42352.296875 304.9813537597656 6191.0869140625 366.93743896484375 42040.7890625 384.9476013183594 17333.322265625 393.8135986328125 2426.460205078125 402.9583435058594 6177.30859375 446.9041748046875 44238.90625 464.9140319824219 40836.5078125 482.9235534667969 8239.56640625 526.8715209960938 2914.85693359375 544.8806762695312 24899.38671875 555.478271484375 2501.791015625 562.8903198242188 25483.703125 580.5162963867188 2351.482666015625 580.8958129882812 5379.9228515625 624.8404541015625 3688.926513671875 632.06591796875 2431.421875 642.8546752929688 7075.904296875 660.8681030273438 3320.9130859375 END IONS BEGIN IONS TITLE=CCMSLIB00013576323 PEPMASS=682.849976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Phytic acid (known structural isomers: 0; isobaric peaks in run: 7) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O INCHI=InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) INCHIAUX=IMQLKJBTEOYOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576323 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576323 SCANS=333 61.742618560791016 1976.2332763671875 66.70093536376953 1854.4603271484375 67.47508239746094 1894.307861328125 68.20293426513672 1763.5238037109375 83.67286682128906 2074.882568359375 92.55303192138672 3750.8251953125 118.452392578125 2098.76513671875 120.96582794189453 2712.937255859375 133.8013916015625 2109.612548828125 153.75497436523438 2447.630615234375 200.93136596679688 5083.66455078125 215.69650268554688 2230.465087890625 321.85888671875 2405.760498046875 326.9627685546875 7547.58154296875 344.97430419921875 6914.3837890625 406.9306945800781 17880.1171875 424.9403381347656 9768.451171875 486.8956298828125 16096.501953125 504.90960693359375 15039.28515625 561.417724609375 2512.5341796875 584.8724365234375 10642.1279296875 602.882080078125 4651.51904296875 END IONS BEGIN IONS TITLE=CCMSLIB00013576324 PEPMASS=682.850281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Phytic acid (known structural isomers: 0; isobaric peaks in run: 7) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O INCHI=InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) INCHIAUX=IMQLKJBTEOYOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576324 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576324 SCANS=401 65.54145050048828 1910.756103515625 70.130859375 1868.2740478515625 85.3222427368164 1900.520751953125 90.12944793701172 2215.877685546875 92.55181121826172 2477.5556640625 95.17626190185547 2155.712158203125 126.11441802978516 2024.6207275390625 148.62600708007812 2262.6220703125 177.91253662109375 2198.89501953125 200.93148803710938 5235.43798828125 326.9621887207031 9038.3984375 344.9751892089844 5696.40478515625 406.9316101074219 15550.2529296875 424.9422302246094 11167.517578125 466.2393798828125 2314.544189453125 486.89569091796875 13462.7568359375 504.9064636230469 13458.9921875 566.8606567382812 2455.5009765625 584.8721923828125 8121.76416015625 602.8807983398438 4785.9111328125 END IONS BEGIN IONS TITLE=CCMSLIB00013576325 PEPMASS=677.89386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Phytic acid (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O INCHI=InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) INCHIAUX=IMQLKJBTEOYOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576325 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576325 SCANS=296 54.621498107910156 1952.2239990234375 63.48130798339844 1888.4222412109375 66.15066528320312 1988.948486328125 69.72528076171875 1716.2401123046875 74.07443237304688 1765.0439453125 78.16482543945312 2106.518310546875 81.03412628173828 11831.23828125 92.55049896240234 7178.1552734375 98.98458862304688 16355.703125 109.0286865234375 14869.0009765625 160.99993896484375 10635.0703125 161.07821655273438 2258.076171875 169.522216796875 2133.94921875 178.95018005371094 14290.041015625 181.85137939453125 2398.42822265625 188.994384765625 17344.291015625 207.00558471679688 2888.616455078125 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215.107666015625 2147249.5 218.11805725097656 1040573.875 258.15008544921875 803697.0 286.0785217285156 1406824.0 286.1432800292969 208721856.0 297.2142028808594 468044.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013576329 PEPMASS=308.124969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Piperine (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576329 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576329 SCANS=2560 50.01607131958008 67624.90625 51.02165603637695 149123.640625 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USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576370 SCANS=1257 58.97679901123047 1074.967529296875 84.09196472167969 1312.8861083984375 92.54910278320312 2835.238525390625 97.02890014648438 6657.55322265625 106.31249237060547 1215.483642578125 107.04842376708984 1184.926513671875 111.04426574707031 7806.69384765625 112.12643432617188 1329.5155029296875 127.03857421875 1464.689453125 129.05459594726562 3169.976806640625 131.97344970703125 1378.89599609375 137.05941772460938 4554.8408203125 141.5870361328125 1321.2764892578125 154.7061309814453 1075.512939453125 159.9690399169922 1261.5411376953125 177.97891235351562 1870.4434814453125 178.9014892578125 1145.273193359375 179.0699920654297 2920.6337890625 189.05445861816406 1441.8994140625 207.06448364257812 8191.27978515625 225.0763397216797 1505.763671875 END IONS BEGIN IONS TITLE=CCMSLIB00013576371 PEPMASS=242.102114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)O 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) INCHIAUX=PCMORTLOPMLEFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576371 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576371 SCANS=1427 50.57707595825195 960.2159423828125 51.925384521484375 1105.4364013671875 56.09333038330078 1376.427001953125 62.34235382080078 1131.5386962890625 63.69818878173828 1158.5634765625 81.07011413574219 1442.2119140625 81.76187896728516 1131.7900390625 83.04936981201172 2503.775146484375 91.05452728271484 2333.49462890625 92.5476303100586 2631.4521484375 92.55362701416016 2756.236572265625 95.04963684082031 1704.384521484375 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52457.66015625 223.82139587402344 1588.72021484375 242.13552856445312 2480.8740234375 END IONS BEGIN IONS TITLE=CCMSLIB00013576372 PEPMASS=242.102183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)O 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) INCHIAUX=PCMORTLOPMLEFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576372 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576372 SCANS=774 52.80750274658203 865.6203002929688 54.76594924926758 1012.2744750976562 54.93438720703125 998.5296630859375 57.25678253173828 992.332763671875 88.16461181640625 1252.8927001953125 88.9334487915039 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FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=sorbitol (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576374 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576374 SCANS=188 52.02634048461914 2972.805419921875 53.039119720458984 7434.55322265625 55.01870346069336 25521.158203125 55.0550651550293 32883.49609375 55.1204948425293 3156.22802734375 57.03433609008789 59297.234375 61.029197692871094 57231.390625 65.03902435302734 3580.6533203125 65.98845672607422 3264.366455078125 67.05451202392578 4265.4736328125 69.03421783447266 471079.71875 69.03775787353516 12502.3310546875 69.0396728515625 8406.3994140625 71.04991912841797 35586.28515625 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FILENAME=FMstandards_20uMc2.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Stearic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576375 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576375 SCANS=2520 53.8828010559082 1330.5303955078125 55.055057525634766 1702.8944091796875 57.07078552246094 14725.08984375 67.0547103881836 4389.546875 67.9132080078125 1588.36376953125 69.07032775878906 5451.98681640625 70.06238555908203 2109.138671875 70.06584167480469 30499.703125 71.08617401123047 11739.892578125 75.57538604736328 2955.38623046875 81.07024383544922 4898.626953125 83.08628845214844 2651.589111328125 85.10152435302734 7146.5244140625 86.09671020507812 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191.91413553941314 0.0 191.91665701953488 0.0 191.91917854934968 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576421 PEPMASS=163.107666 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=2-Isobutyramidoacetic acid (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNC(C(C)C)=O)=O INCHI=InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9) INCHIAUX=DCICDMMXFIELDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576421 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576421 SCANS=388 49.50261483877295 0.0 49.502945160455674 0.0 49.503275485444654 0.0 50.626311036985875 0.0 50.626652669496806 0.0 50.62699430546578 0.0 50.6283608839231 1110.18115234375 50.62970657043468 0.0 50.63004823752819 0.0 50.63038990808022 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258.0764495015011 0.0 258.08038152974194 0.0 258.08431364784525 0.0 258.111840990949 69399.34375 258.1393727383895 0.0 258.1433062047592 0.0 258.1472397610352 0.0 282.8211342615017 0.0 282.8256451487744 0.0 282.8301561439681 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576430 PEPMASS=196.060412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC(=C1)O)C(=O)NCC(=O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576430 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576430 SCANS=687 49.5025732318094 0.0 49.5029035534729 0.0 49.503233878442636 0.0 55.016051306908764 0.0 55.01643832298603 0.0 55.01682534314704 0.0 55.01876050521011 88820.78125 55.02062746315077 0.0 55.02101452823665 0.0 55.021401597406964 0.0 65.03487018466434 0.0 65.03536759443878 0.0 65.03586500991973 0.0 65.03934707807645 1055499.5 65.04218852434961 0.0 65.04268601973106 0.0 65.04318352082038 0.0 79.01455609232673 0.0 79.01522221779099 0.0 79.01588835167878 0.0 79.01855297146817 68564.421875 79.02121066138164 0.0 79.02187687108764 0.0 79.0225430892186 0.0 79.81526641908994 0.0 79.815942695667 0.0 79.81661898083921 0.0 79.81932420748214 64230.7890625 79.82191724670562 0.0 79.82259360924047 0.0 79.8232699803719 0.0 92.54444834020428 0.0 92.54529268763312 0.0 92.54613704661728 0.0 92.55035901487504 163199.859375 92.55515961479993 0.0 92.55600411246424 0.0 92.55684862168657 0.0 93.02734059268417 0.0 93.02819156097988 0.0 93.02904254095185 0.0 93.03329761596345 369069.9375 93.03854229972569 0.0 93.0393934198297 0.0 93.04024455161274 0.0 107.04227877051545 0.0 107.04332910807935 0.0 107.04437946110261 0.0 107.04858102779555 116329.1796875 107.0537983442451 0.0 107.05484885187887 0.0 107.05589937497535 0.0 111.03024439674401 0.0 111.0313539748716 0.0 111.03246356963197 0.0 111.04467020985284 9574232.0 111.05568068224188 0.0 111.05679064300698 0.0 111.0579006204125 0.0 121.00354028318971 0.0 121.00480267224539 0.0 121.00606508105612 0.0 121.00985242602277 569967.375 121.01490245923654 448805.78125 121.02881096145245 103418544.0 121.03889439719549 2370923.75 121.04268324851371 786291.3125 121.04773533124694 572779.5 121.05152449024705 0.0 121.05278763028461 0.0 121.05405079009289 0.0 121.05531396967231 0.0 121.05657716902327 0.0 121.0578403881462 0.0 121.05910362704151 0.0 121.06289346236579 90666.5859375 121.06668344771663 111187.5 121.07163096154702 0.0 121.07289441796566 0.0 121.07415789416166 0.0 133.08113156141673 0.0 133.0825875937513 0.0 133.08404364998137 0.0 133.08986811386666 60707.1953125 133.09570995862086 0.0 133.09716622993363 0.0 133.0986225251471 0.0 150.04243736416848 0.0 150.0441804428212 0.0 150.04592355184852 0.0 150.05463955262871 144173.203125 150.06343710464725 0.0 150.0651805478417 0.0 150.06692402141917 0.0 178.03319258438705 0.0 178.03544550863592 0.0 178.03769847564928 0.0 178.0489639522221 208880.96875 178.06008552688542 0.0 178.06233896438016 0.0 178.06459244465242 0.0 196.03889594010806 0.0 196.04149914796471 0.0 196.04410240767356 0.0 196.0597230548998 1178423.75 196.07794950306462 0.0 196.08055348884875 0.0 196.08315752650574 0.0 222.21562311671173 0.0 222.21876476240905 0.0 222.22190647473062 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576431 PEPMASS=131.070297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-methyl-2-oxovaleric acid (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(=O)C(=O)O INCHI=InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=JVQYSWDUAOAHFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576431 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576431 SCANS=801 49.5026079044145 0.0 49.50293822619072 0.0 49.503268551273194 0.0 53.00037632977154 0.0 53.00074227255923 0.0 53.001108219136896 0.0 53.00293800887668 1620.8817138671875 53.00472316334743 0.0 53.005089151618286 0.0 53.00545514367974 0.0 58.071241194653965 0.0 58.071660892305516 0.0 58.072080594506964 0.0 58.074179173764875 1345.51806640625 58.07585719805614 0.0 58.07627694576012 0.0 58.07669669801472 0.0 58.175885638692954 0.0 58.17630647130112 0.0 58.176727308475584 0.0 58.178410702837816 960.393798828125 58.18007934093326 0.0 58.18050021920743 0.0 58.18092110204858 0.0 59.856891921893116 0.0 59.857331125763615 0.0 59.85777033446811 0.0 59.85952721762757 821.894287109375 59.86128254034787 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COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-p-coumaroylquinic acid (known structural isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O INCHI=InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 INCHIAUX=BMRSEYFENKXDIS-QHAYPTCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576433 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576433 SCANS=1283 49.502575425191324 0.0 49.502905746838785 0.0 49.50323607179248 0.0 54.495374426356165 0.0 54.49575596131943 0.0 54.49613750028949 0.0 54.49766369623893 95819.140625 54.498769527692936 0.0 54.49915110272676 0.0 54.49953268176796 0.0 65.03551432661075 0.0 65.03601174777417 0.0 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147.0632659699905 1486487.625 147.06834029051686 1184971.125 147.07510644773646 511912.59375 147.08026687326003 0.0 147.08195858897227 0.0 147.08365033387156 0.0 147.08534210795864 0.0 171.2451140598774 0.0 171.2472393718288 0.0 171.24936472334585 0.0 171.25786652509035 123128.09375 171.26672041619082 0.0 171.26884612384305 0.0 171.27097187107077 0.0 270.21367116684394 0.0 270.2178838147576 0.0 270.22209656118497 0.0 270.23894853209305 126870.0390625 270.2558020794664 0.0 270.26001571265544 0.0 270.26422944438895 0.0 368.6827138697678 0.0 368.6894277543779 0.0 368.696141822384 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576434 PEPMASS=339.107151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-p-coumaroylquinic acid (known structural isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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PEPMASS=361.088682 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-p-coumaroylquinic acid (known structural isomers: 2; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O INCHI=InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 INCHIAUX=BMRSEYFENKXDIS-QHAYPTCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576435 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576435 SCANS=1288 49.50261599943823 0.0 49.50294632120044 0.0 49.5032766462689 0.0 51.84495537372035 0.0 51.845309415489396 0.0 51.845663460884964 0.0 51.84707967873355 5395.0830078125 51.84815007403746 0.0 51.84850415207405 0.0 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343.13044792798183 0.0 343.13647606118786 0.0 343.1425043532491 0.0 361.0167870017692 0.0 361.0232925691751 0.0 361.0297983124293 0.0 361.08835791593197 1502555.125 361.15363448623157 0.0 361.16014374778126 0.0 361.16665318531227 0.0 361.173162798831 0.0 369.19409226115073 0.0 369.20082010524703 0.0 369.2075481332478 0.0 369.2344620844302 6992.7373046875 369.26136815784594 0.0 369.268097841289 0.0 369.2748277087036 0.0 382.20316860585666 0.0 382.2102551640154 0.0 382.2173419192674 0.0 382.2456909113545 6940.13671875 382.2740430575186 0.0 382.281131586939 0.0 382.2882203135258 0.0 388.87979629874343 0.0 388.8870693568383 0.0 388.89434261897253 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576436 PEPMASS=167.070246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) 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NAME=3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)C[C@@H](C(=O)O)O 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)/t8-/m0/s1 INCHIAUX=VOXXWSYKYCBWHO-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576437 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576437 SCANS=1745 49.50257670504951 0.0 49.5029070266704 0.0 49.503237351597534 0.0 53.89864370255103 0.0 53.8990189879259 0.0 53.89939427722031 0.0 53.90089547359437 2581.51416015625 53.90267385237752 0.0 53.90304918087026 0.0 53.90342451328314 0.0 65.03136004742395 0.0 65.03185741719099 0.0 65.03235479266395 0.0 65.03285217384291 0.0 65.03434435161668 3706.440185546875 65.03933234634754 276632.46875 65.04429342748185 4435.05615234375 65.04620522523334 0.0 65.04670276621572 0.0 65.04720031290665 0.0 73.91761795823092 0.0 73.91822068052048 0.0 73.91882341018187 0.0 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0.0 176.33324532673979 0.0 176.33546606014642 0.0 176.33768683550483 0.0 176.34657035647717 3092.57080078125 176.35545454876225 0.0 176.35767570173408 0.0 176.35989689666826 0.0 191.91415962628983 0.0 191.9166811063469 0.0 191.91920263609708 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576438 PEPMASS=184.096725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)C[C@@H](C(=O)O)O 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)/t8-/m0/s1 INCHIAUX=VOXXWSYKYCBWHO-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576438 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576438 SCANS=466 49.50258742787035 0.0 49.50291774962858 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138.96561303686323 7619.0302734375 138.97473366918103 0.0 138.9762874846595 0.0 138.9778413261967 0.0 142.07258638430503 0.0 142.07419244159288 0.0 142.07579852611423 0.0 142.08704188035108 23109.77734375 142.0965430284465 0.0 142.09814949430046 0.0 142.09975598739712 0.0 148.93648963924187 0.0 148.9382134823713 0.0 148.93993735542924 0.0 148.9502812223138 9459.5849609375 148.96073353339017 0.0 148.96245779558149 0.0 148.96418208771095 0.0 156.09003798483266 0.0 156.09188750154448 0.0 156.0937370511287 0.0 156.1011355782059 1474.6619873046875 156.10849979297205 0.0 156.11034963844352 0.0 156.11219951679527 0.0 160.95789580209805 0.0 160.95983250934404 0.0 160.9617692515449 0.0 160.9714534869002 2605.00146484375 160.9812018254871 0.0 160.98313895224607 0.0 160.9850761139699 0.0 164.92447877409603 0.0 164.92648751036893 0.0 164.92849628334062 0.0 164.93653174223334 1445.190185546875 164.94444596218898 0.0 164.9464550654902 0.0 164.94846420549914 0.0 166.06922627433855 0.0 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190.97469647325627 0.0 190.97719946033337 0.0 207.0654137198939 0.0 207.0682396156529 0.0 207.07106556926107 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576439 PEPMASS=146.092335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=4-Guanidinobutanoic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(CC(=O)O)CN=C(N)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576439 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576439 SCANS=193 49.502579647181086 0.0 49.50290996888954 0.0 49.50324029390424 0.0 55.05284324688447 0.0 55.05323065122603 0.0 55.05361805965678 0.0 55.05516773427294 247841.9375 55.057060831415725 0.0 55.05744828074163 0.0 55.05783573415738 0.0 60.05103680428535 0.0 60.05147814676333 0.0 60.05191949410672 0.0 60.0523608463156 0.0 60.05324356533011 201655.390625 60.05639421102605 4809395.5 60.059475241665496 0.0 60.05991667659862 0.0 60.060358116398525 0.0 60.07757806544248 0.0 60.07801969997208 0.0 60.0784613393714 0.0 60.08155295152452 2739237.75 60.08447814814216 0.0 60.08491986059572 0.0 60.08536157792014 0.0 69.03000456368844 0.0 69.03054850536968 0.0 69.03109245348008 0.0 69.03435627716111 1243680.875 69.03762454090678 0.0 69.03816857260578 0.0 69.03871261073542 0.0 72.55885940475946 0.0 72.55944558462153 0.0 72.56003177158689 0.0 72.56237659048375 168094.03125 72.56467068423883 0.0 72.56525693513913 0.0 72.56584319314389 0.0 78.32107642224354 0.0 78.32173379743112 0.0 78.32239118089501 0.0 78.32502079751661 156763.96875 78.32761046541543 0.0 78.32826792337247 0.0 78.32892538960722 0.0 82.86471777628377 0.0 82.8654331778815 0.0 82.86614858874367 0.0 82.86901032484009 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129.0654225541702 3861671.5 129.07660781230103 0.0 129.07799862198328 0.0 129.07938945414455 0.0 146.072131217218 0.0 146.07380557012968 0.0 146.07547995182975 0.0 146.0922253523357 92443888.0 146.10224233519827 983231.25 146.1055920902234 1147825.125 146.1170450054648 20622638.0 146.1324318813963 0.0 146.13410727110517 0.0 146.1357826896262 0.0 151.75825159431614 0.0 151.76002465779771 0.0 151.76179775235258 0.0 151.76889044131917 160322.234375 151.77600491219502 0.0 151.77777828644196 0.0 151.7795516917694 0.0 160.56351586530081 0.0 160.56544545903313 0.0 160.56737508754915 0.0 160.575093949467 193231.765625 160.582813367991 0.0 160.58474330959803 0.0 160.58667328599705 0.0 166.66147581254927 0.0 166.66351636764006 0.0 166.66555696020677 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576440 PEPMASS=146.096558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=4-Guanidinobutanoic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(CC(=O)O)CN=C(N)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576440 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576440 SCANS=424 49.50261453705144 0.0 49.50294485878708 0.0 49.50327518382897 0.0 51.55936667732226 0.0 51.55971779776595 0.0 51.56006892179633 0.0 51.5614734537857 4205.01123046875 51.56286532645099 0.0 51.563216482763764 0.0 51.56356764266371 0.0 53.000735758701865 0.0 53.00110170523457 0.0 53.001467655557306 0.0 53.0032974640232 5800.81494140625 53.00476105835576 0.0 53.00512704658164 0.0 53.00549303859813 0.0 53.03734886040895 0.0 53.03771518620361 0.0 53.03808151579355 0.0 53.039546872107 6770.93408203125 53.04097196130981 0.0 53.0413383250595 0.0 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1CC(=O)C(=O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576441 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576441 SCANS=205 49.50262475574263 0.0 49.5029550773531 0.0 49.5032854022698 0.0 56.046258393448085 0.0 56.04665633022714 0.0 56.04705427124429 0.0 56.05023795196032 622400.875 56.05294664554484 0.0 56.05334465437977 0.0 56.05374266745382 0.0 57.03153867196308 0.0 57.0319471489512 0.0 57.03235563032774 0.0 57.03439810303911 48261.7578125 57.03640544678557 0.0 57.036813976439 0.0 57.0372225104816 0.0 61.02617353745867 0.0 61.026625673636914 0.0 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0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576442 PEPMASS=198.076004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1CC(=O)C(=O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576442 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576442 SCANS=288 49.50258488874135 0.0 49.50291521034642 0.0 49.503245535257726 0.0 52.702275212881524 0.0 52.70263807272977 0.0 52.703000936325466 0.0 52.70445242818394 7297.14501953125 52.705901023959015 0.0 52.70626392128422 0.0 52.70662682235739 0.0 53.036961574313914 0.0 53.03732789616857 0.0 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217.16994056785813 0.0 217.17297581815856 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576449 PEPMASS=214.047177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=5-Hydroxyindole-3-acetic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576449 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576449 SCANS=976 49.50248604838594 0.0 49.502816370175765 0.0 49.50314669527183 0.0 67.04556718198809 0.0 67.04608783713036 0.0 67.04660849833748 0.0 67.04869120381626 970.3076171875 67.05065030708614 0.0 67.05117102288106 0.0 67.05169174474177 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isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=C(C=C(C(=C1)CC=C)O)OC INCHI=InChI=1S/C11H14O3/c1-4-5-8-6-10(13-2)11(14-3)7-9(8)12/h4,6-7,12H,1,5H2,2-3H3 INCHIAUX=IHAVVJBEVFMSES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576452 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576452 SCANS=2648 49.50262024938076 0.0 49.50295057116521 0.0 49.503280896255895 0.0 51.74067557296694 0.0 51.74102854709173 0.0 51.741381524828476 0.0 51.74314646769331 1117.9879150390625 51.74455035970256 0.0 51.74490337356159 0.0 51.74525639103312 0.0 52.66241244530979 0.0 52.66277489344867 0.0 52.663137345329346 0.0 52.664587190271 1013.5332641601562 52.66601601081552 0.0 52.66637849637466 0.0 52.666740985676114 0.0 55.05208111764859 0.0 55.05246851390103 0.0 55.052855914242556 0.0 55.05479297728849 2249.070068359375 55.056712684462845 0.0 55.057100129788104 0.0 55.05748757920314 0.0 57.031160238158726 0.0 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IONS BEGIN IONS TITLE=CCMSLIB00013576459 PEPMASS=459.212443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Advantame (known structural isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O INCHI=InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=YTKBWWKAVMSYHE-OALUTQOASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576459 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576459 SCANS=2839 49.50258414811524 0.0 49.50291446988807 0.0 49.50324479496714 0.0 55.63622372627447 0.0 55.636617304706775 0.0 55.637010887315405 0.0 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489.91546896610834 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576462 PEPMASS=481.194113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Advantame (known structural isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O INCHI=InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=YTKBWWKAVMSYHE-OALUTQOASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576462 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576462 SCANS=2059 49.50262272043721 0.0 49.50295304216004 0.0 49.50328336718911 0.0 50.41415225164663 0.0 50.41449173887453 0.0 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332.1007093244364 0.0 332.10644915259314 0.0 332.16385561938006 9223937.0 332.2155341667181 0.0 332.22127697198744 0.0 332.2270199261664 0.0 332.2327630292603 0.0 358.58271942121104 0.0 358.589159310561 0.0 358.59559937339617 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576467 PEPMASS=370.119106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Alitame (known structural isomers: 0; isobaric peaks in run: 0) [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N INCHI=InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=IVBOUFAWPCPFTQ-SFYZADRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576467 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PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C 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-UDJLNJFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576475 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576475 SCANS=1705 49.502633777574516 0.0 49.50296409936671 0.0 49.503294424465146 0.0 50.33888211564763 0.0 50.33922084282257 0.0 50.339559573416395 0.0 50.340914529981546 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271.0115897148235 2170057.25 271.05821132720155 338699040.0 271.1089349035312 1639508.0 271.1216359681197 2513241.25 271.1385721096817 805760.9375 271.15127519302155 0.0 271.1555097861851 0.0 271.172449150856 375736.59375 271.1893901029025 0.0 271.1936255889648 0.0 271.19786117425355 0.0 297.9740961342917 0.0 297.9789743624094 0.0 297.98385271032237 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576477 PEPMASS=153.075302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=arabitol (known structural isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@H](C([C@@H](CO)O)O)O)O INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 INCHIAUX=HEBKCHPVOIAQTA-QWWZWVQMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576477 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576477 SCANS=349 49.502608403671395 0.0 49.50293872545309 0.0 49.50326905054102 0.0 53.03662361690506 0.0 53.03698993516043 0.0 53.03735625721096 0.0 53.03918792439285 1690.8013916015625 53.04100222817971 0.0 53.041368591980465 0.0 53.04173495957702 0.0 55.01607099327248 0.0 55.016458009488225 0.0 55.01684502978771 0.0 55.0187801925432 1574.3424072265625 55.02031122398211 0.0 55.02069828512213 0.0 55.02108535034652 0.0 56.96259918331232 0.0 56.96300691976926 0.0 56.96341466060403 0.0 56.96545343044741 2001.59228515625 56.96773029913073 0.0 56.96813808812569 0.0 56.968545881499246 0.0 57.029764510904336 0.0 57.03017296616297 0.0 57.03058142580973 0.0 57.03425776010622 29708.525390625 57.03604394679521 0.0 57.03645247227128 0.0 57.036861002136476 0.0 57.03726953639085 0.0 59.04698067298101 0.0 59.047410992887365 0.0 59.04784131749779 0.0 59.04999301111348 1425.5931396484375 59.051702011068954 0.0 59.052132382723904 0.0 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ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Arbutin (known structural isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576479 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576479 SCANS=299 49.50260068146275 0.0 49.502931003238345 0.0 49.503261328320185 0.0 53.80908877794775 0.0 53.80946312829252 0.0 53.809837482543806 0.0 53.81133493861523 1636.6654052734375 53.81280463533035 0.0 53.81317902474275 0.0 53.81355341806221 0.0 56.962598132134445 0.0 56.963005868583856 0.0 56.9634136094111 0.0 56.96545237921686 4252.47705078125 56.96737569519955 0.0 56.967783484186995 0.0 56.96819127755302 0.0 70.06189930544726 0.0 70.06245548880425 0.0 70.06301167878408 0.0 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ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Arbutin (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576480 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576480 SCANS=276 49.502603818282765 0.0 49.50293414003388 0.0 49.503264465091235 0.0 53.03698502260381 0.0 53.037351344620426 0.0 53.03771767043226 0.0 53.03954935642146 7222.935546875 53.04136368073404 0.0 53.04173004829668 0.0 53.04209641965517 0.0 55.01606589923326 0.0 55.01645291541318 0.0 55.01683993567684 0.0 55.0187750982532 8969.62109375 55.020692584856754 0.0 55.021079650045316 0.0 55.02146671931829 0.0 57.0311544825146 0.0 57.03156295528827 0.0 57.03197143245032 0.0 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IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Arginine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(C[C@@H](C(=O)O)N)CN=C(N)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576481 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576481 SCANS=144 49.50260744385359 0.0 49.50293776545645 0.0 49.50326809036555 0.0 50.1076281377719 0.0 50.107964533581566 0.0 50.108300932778796 0.0 50.109646563444144 6301.59912109375 50.11091339937252 0.0 50.11124982905977 0.0 50.11158626213504 0.0 59.04651839809349 0.0 59.04694871306288 0.0 59.047379032736266 0.0 59.04910035847123 7557.26025390625 59.05081292745273 0.0 59.05124328946525 0.0 59.051673656182444 0.0 60.04748707245219 0.0 60.04792837586833 0.0 60.048369684149314 0.0 60.04881099729522 0.0 60.05013496592312 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ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Arsenobetaine (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[As+](C)(C)CC(=O)[O-] INCHI=InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 INCHIAUX=SPTHHTGLGVZZRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576482 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576482 SCANS=181 49.50258936351037 0.0 49.50291968518241 0.0 49.5032500101607 0.0 53.33272220996171 0.0 53.333091600243506 0.0 53.33346099436295 0.0 53.33493860921838 134636.484375 53.33610127906569 0.0 53.33647070772644 0.0 53.336840140225384 0.0 89.03782921438777 0.0 89.0386260292113 0.0 89.03942285473104 0.0 89.04340714277946 240837.3125 89.04658680173905 0.0 89.04738373423137 0.0 89.04818067742198 0.0 89.9402372389509 0.0 89.9410461981532 0.0 89.94185516826961 0.0 89.94509115788041 211507.015625 89.94831875774862 0.0 89.94912782610096 0.0 89.94993690536937 0.0 90.91066674585024 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[M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@@H](C(=O)O)N)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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576487 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576487 SCANS=174 49.502621143617496 0.0 49.50295146532175 0.0 49.50328179033227 0.0 50.27727781750661 0.0 50.27761592311851 0.0 50.27795403214095 0.0 50.279306502336915 1771.30419921875 50.280651481587746 0.0 50.28098962130702 0.0 50.28132776443729 0.0 51.13296174853912 0.0 51.13330852226876 0.0 51.13365529952601 0.0 51.13504244383204 1762.511474609375 51.13642524559788 0.0 51.13677205460575 0.0 51.137118867141716 0.0 51.631415894963986 0.0 51.631767751667994 0.0 51.63211961196872 0.0 51.633527089139776 1821.2529296875 51.63492222286563 0.0 51.63527411553904 0.0 51.635626011809656 0.0 53.03734382310414 0.0 53.03771014886401 0.0 53.03807647841914 0.0 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126.03154156063611 0.0 126.03690922590552 2781.623291015625 126.04264262953963 0.0 126.04398468517026 0.0 126.04532676223543 0.0 133.54872848817556 0.0 133.55019219400535 0.0 133.55165592389866 0.0 133.5604388086221 21043.521484375 133.56878658240598 0.0 133.5702506251731 0.0 133.5717146920111 0.0 134.02526684670468 0.0 134.02673840103347 0.0 134.028209979598 0.0 134.035568235975 8728.1240234375 134.04439886132812 104912.125 134.0591185127796 265594.75 134.0694237161426 16846.65625 134.0802844617725 34890.0625 134.0900375354675 0.0 134.09151015667155 0.0 134.09298280213477 0.0 134.09592816584072 0.0 134.09740088408455 0.0 134.0988736265897 0.0 134.1077105911371 3807.695068359375 134.1180213976518 20346.91796875 134.12685263307162 0.0 134.1283258609143 0.0 134.1297991130294 0.0 144.03589137122913 0.0 144.03753083624392 0.0 144.03917032925006 0.0 144.0473682141734 9739.7080078125 144.05555850822614 0.0 144.05719830917923 0.0 144.0588381381313 0.0 144.060477995083 0.0 145.03786685251853 0.0 145.03952345453956 0.0 145.04118008494277 0.0 145.0511204634234 8613.6318359375 145.059396686902 0.0 145.06105365794156 0.0 145.06271065737172 0.0 146.030248748991 0.0 146.03192238238665 0.0 146.03359604455414 0.0 146.0436386218056 8985.986328125 146.05206590445272 0.0 146.05373991193417 0.0 146.0554139481961 0.0 149.07281594913846 0.0 149.07454215847238 0.0 149.07626839778965 0.0 149.08317365490518 2775.6083984375 149.0900793918087 0.0 149.0918059010067 0.0 149.09353244019485 0.0 156.56081540954727 0.0 156.5626733006541 0.0 156.56453122483197 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576488 PEPMASS=123.044212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Benzoic acid (known structural isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576488 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576488 SCANS=534 49.50259050967593 0.0 49.502920831205365 0.0 49.50325115604104 0.0 50.780027609820344 0.0 50.78037079954145 0.0 50.780713992741646 0.0 50.78208680033416 1871.6156005859375 50.78345753037228 0.0 50.78380075488632 0.0 50.78414398287991 0.0 51.021803400055354 0.0 51.02214904370796 0.0 51.02249469087287 0.0 51.02387731465634 2668.100830078125 51.02525114553329 0.0 51.025596824310945 0.0 51.02594250660137 0.0 52.02488255164358 0.0 52.025238438184935 0.0 52.02559432837804 0.0 52.02701792566897 2380.1259765625 52.02841487303951 0.0 52.02877079610061 0.0 52.02912672281396 0.0 55.05242601053382 0.0 55.05281341057626 0.0 55.053200814707864 0.0 55.05513789670492 4122.9208984375 55.05705823057795 0.0 55.05744567969388 0.0 55.057833132899624 0.0 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306.20460081024703 71394.640625 306.2249284885925 0.0 306.230010724461 0.0 306.23509308685067 0.0 333.32683084503725 0.0 333.33260248970714 0.0 333.3383742842846 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576492 PEPMASS=162.112293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Carnitine (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576492 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576492 SCANS=155 49.502571355340756 0.0 49.502901676936744 0.0 49.503232001838974 0.0 54.08224407387123 0.0 54.08262127845448 0.0 54.082998486984025 0.0 54.08450736056609 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180.65483514157026 0.0 180.657138012425 0.0 180.65944092731303 0.0 180.6686530272205 106148.265625 180.6778658317505 0.0 180.6801691429887 0.0 180.6824724982714 0.0 186.8646643400922 0.0 186.86708696360006 0.0 186.86950963422046 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576493 PEPMASS=149.059723 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cinnamic acid (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)/C=C/C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576493 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576493 SCANS=348 49.50261674133576 0.0 49.50294706299513 0.0 49.50327738796074 0.0 50.013915243482174 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TITLE=CCMSLIB00013576499 PEPMASS=153.127469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Citral (known structural isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=CCC/C(=C/C=O)/C)C INCHI=InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ INCHIAUX=WTEVQBCEXWBHNA-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576499 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576499 SCANS=2785 49.50259603301812 0.0 49.50292635477836 0.0 49.50325667984483 0.0 54.07510488777087 0.0 54.075482017572725 0.0 54.07585915131981 0.0 54.07736772576168 930.6484985351562 54.078871006917296 0.0 54.07924817617402 0.0 54.07962534937653 0.0 54.68205771094135 0.0 54.68244120804151 0.0 54.682824709175975 0.0 54.68435875405796 890.636962890625 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128.15811505227077 0.0 128.15949104240534 0.0 128.1608670547002 0.0 128.16637132549138 1344.936767578125 128.17175070813806 0.0 128.17312691989648 0.0 128.17450315381984 0.0 135.10444488793735 0.0 135.10593425252492 0.0 135.10742364174016 0.0 135.11636049424146 6678.93798828125 135.12537360564227 0.0 135.12686331506575 0.0 135.12835304912446 0.0 153.080674097503 0.0 153.08247038706895 0.0 153.08426670825207 0.0 153.0914523091711 1345.1151123046875 153.09863824477725 0.0 153.10043485054828 0.0 153.1022314879439 0.0 153.10402815696483 0.0 153.10582485761185 0.0 153.11301197647552 3197.318359375 153.1184026110626 1735.56005859375 153.13817781616706 450154.125 153.15623349026345 0.0 153.1580311083896 0.0 153.15982875816405 0.0 153.16162643958765 0.0 165.5105703120221 0.0 165.51258976549224 0.0 165.51460925592244 0.0 165.52268758726237 1226.44921875 165.53076651003616 0.0 165.53278633314793 0.0 165.5348061932288 0.0 176.7626734796084 0.0 176.76490233026323 0.0 176.76713122307441 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576500 PEPMASS=210.060411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=citric acid (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576500 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576500 SCANS=239 49.50252791178811 0.0 49.50285823350295 0.0 49.50318855852405 0.0 61.02664495973422 0.0 61.027097101080074 0.0 61.027549247450715 0.0 61.029357883182676 1409.7325439453125 61.03111344425594 0.0 61.031565635853056 0.0 61.03201783247571 0.0 67.0512794473145 0.0 67.05180016905702 0.0 67.05232089686542 0.0 67.05492462689885 2845.124267578125 67.0575279113827 0.0 67.05804870592198 0.0 67.05856950652824 0.0 67.11954508382864 0.0 67.12006660100387 0.0 67.12058812425734 0.0 67.12267427805541 1136.588623046875 67.12468663483651 0.0 67.12520821279831 0.0 67.12572979683932 0.0 68.99355475072805 0.0 68.99409826189526 0.0 68.99464177948488 0.0 68.99790301989857 14950.3974609375 69.0012218143322 1448.6160888671875 69.00282608614773 0.0 69.00336970650949 0.0 69.00391333329537 0.0 69.02947104050355 0.0 69.03001497576624 0.0 69.030558917458 0.0 69.03436668932312 15166.611328125 69.0376177691245 0.0 69.03816180083403 0.0 69.03870583897418 0.0 73.47782251117931 0.0 73.47841986226057 0.0 73.47901722062619 0.0 73.48140672693482 1180.42041015625 73.48374983582826 0.0 73.4843472597586 0.0 73.48494469097449 0.0 78.75012006936926 0.0 78.7507828536157 0.0 78.75144564622937 0.0 78.75409690035929 1313.280517578125 78.75671753895718 0.0 78.75738040688238 0.0 78.75804328317625 0.0 83.04386409963001 0.0 83.04458182234154 0.0 83.04529955435761 0.0 83.04960614185858 19498.87890625 83.05460630575759 0.0 83.05532416805423 0.0 83.05604203965781 0.0 85.02356300192156 0.0 85.02430654204532 0.0 85.02505009192254 0.0 85.02876798761662 3566.459228515625 85.03322036629179 0.0 85.0339640332239 0.0 85.0347077099117 0.0 86.09231926333946 0.0 86.09307686704375 0.0 86.09383448074824 0.0 86.0968650355719 1955.066650390625 86.09989385325072 0.0 86.10065155696505 0.0 86.10140927068136 0.0 86.30635848103756 0.0 86.30711891178936 0.0 86.30787935259116 0.0 86.31092121630192 1264.7021484375 86.31365161441438 0.0 86.31441214567414 0.0 86.31517268698569 0.0 87.00221774846143 0.0 87.00298739844979 0.0 87.00375705865092 0.0 87.00837523433633 8598.9658203125 87.01329015722521 0.0 87.01405995020899 0.0 87.01482975340807 0.0 88.0344623462849 0.0 88.03524573008812 0.0 88.03602912434785 0.0 88.03916280595536 1595.203125 88.04305156422791 0.0 88.04383506306276 0.0 88.04461857235616 0.0 91.27347352639421 0.0 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129.03354409768247 0.0 129.03493421078173 0.0 129.03771450437281 0.0 129.03910468486563 0.0 129.04049488782388 0.0 129.0460559243214 1337.2159423828125 129.05436289778183 88152.296875 129.06688068097168 0.0 129.06827133334116 0.0 129.06966200818627 0.0 132.6990470137325 0.0 132.70049677989329 0.0 132.70194656981252 0.0 132.70774596708435 1442.316650390625 132.71353338262267 0.0 132.7149833863913 0.0 132.71643341392357 0.0 134.10035067606083 0.0 134.10182346713728 0.0 134.10329628247666 0.0 134.1091877864735 1308.15478515625 134.11504548637495 0.0 134.11651852010422 0.0 134.11799157810168 0.0 137.97009223717873 0.0 137.97162923681248 0.0 137.9731662621296 0.0 137.9808517739864 3376.99755859375 137.98852899651425 0.0 137.9900663043866 0.0 137.9916036379492 0.0 138.98545378249318 0.0 138.98700778019105 0.0 138.98856180395174 0.0 138.9932240316165 1162.00537109375 139.00247169315756 95125.6015625 139.01493973017963 0.0 139.01649422317072 0.0 139.01804874223575 0.0 139.01960328737525 0.0 139.02426707924644 0.0 139.0258217286897 0.0 139.02737640421032 0.0 139.0382598630709 33036.33203125 139.05076292248256 0.0 139.05231801532088 0.0 139.0538731342465 0.0 146.0486648386986 0.0 146.05033878867485 0.0 146.05201276743017 0.0 146.06038309291688 3455.962158203125 146.0687050220073 0.0 146.07037931737662 0.0 146.072053641533 0.0 147.00745451493654 0.0 147.00914497658323 0.0 147.01083546738815 0.0 147.02943279087907 240206.640625 147.0463834100671 0.0 147.04807454252332 0.0 147.05483936409166 1555.4486083984375 147.06488518167987 85063.1328125 147.08027024356534 0.0 147.08196195962267 0.0 147.08365370486715 0.0 156.990866019784 0.0 156.99273157126646 0.0 156.99459715600196 0.0 157.01325483244585 199005.875 157.02996342460523 0.0 157.03182967456678 0.0 157.033695957798 0.0 157.04862742144834 57161.76953125 157.06549764087666 0.0 157.06736452309605 0.0 157.06923143860007 0.0 163.96439907874864 0.0 163.96639030202962 0.0 163.9683815615834 0.0 163.97833840347553 2052.425537109375 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0.0 175.07423713842698 0.0 175.07643413088618 0.0 182.01195991515726 0.0 182.01428878398497 0.0 182.01661769751001 0.0 182.02593379860653 1423.2049560546875 182.035343093654 0.0 182.03767240950665 0.0 182.0400017700681 0.0 183.58011021206062 0.0 183.58246924082678 0.0 183.5848283150638 0.0 183.59426506674316 1542.07861328125 183.6036559490703 0.0 183.6060154325972 0.0 183.6083749616066 0.0 192.06560261912384 0.0 192.06812708379698 0.0 192.07065159824168 0.0 192.08327491708377 1886.5582275390625 192.09343981850137 0.0 192.09596483073327 0.0 192.09848989275108 0.0 193.01330072184012 0.0 193.01584389269803 0.0 193.01838711381978 0.0 193.033647496166 23908.12890625 193.05149008838362 3011.093994140625 193.06935411967171 94469.59375 193.0896540620228 2369.952880859375 193.0972961059357 0.0 193.09984093620108 0.0 193.10238581677405 0.0 208.85733180901124 0.0 208.8601944644606 0.0 208.86305717876462 0.0 208.87450862455967 1325.0841064453125 208.88595565082554 0.0 208.8888188948942 0.0 208.89168219783366 0.0 210.03885523519776 0.0 210.04174221648984 0.0 210.0446292573044 0.0 210.05906535427118 3476.7451171875 210.0775193544608 8663.0673828125 210.0922475579053 7837.4482421875 210.11104738783533 2495.746337890625 210.12549033270764 0.0 210.12837910038533 0.0 210.13126792763458 0.0 232.3182439233496 0.0 232.32160222318598 0.0 232.324960595842 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576501 PEPMASS=210.061472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=citric acid (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576501 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576501 SCANS=1212 49.50259873055536 0.0 49.50292905225882 0.0 49.50325937726853 0.0 55.051312669849395 0.0 55.05170005782887 0.0 55.052087449897314 0.0 55.05518673365465 1116595.75 55.05785653307521 0.0 55.05824399057498 0.0 55.0586314521647 0.0 57.598622237326396 0.0 57.59903682182181 0.0 57.599451410793364 0.0 57.60152442279541 41818.4140625 57.603179131862575 0.0 57.603593765599015 0.0 57.604008403812294 0.0 58.02718585707159 0.0 58.02760507725796 0.0 58.02802430198732 0.0 58.029701246335975 43065.59765625 58.03135196259542 0.0 58.03177122821465 0.0 58.03219049837754 0.0 61.00856147698145 0.0 61.00901341738109 0.0 61.00946536280254 0.0 61.011725165239625 95186.1796875 61.013905220797334 0.0 61.014357221463655 0.0 61.01480922715268 0.0 70.06244019030736 0.0 70.06299638016573 0.0 70.06355257664701 0.0 70.06577742880359 45394.90234375 70.06799418402082 0.0 70.06855044011321 0.0 70.06910670282957 0.0 70.9915035722484 0.0 70.99207086176413 0.0 70.99263815807961 0.0 70.99547474165689 101646.1796875 70.99887011583152 0.0 70.99943749375238 0.0 71.00000487847437 0.0 71.98374892350967 0.0 71.98432814798785 0.0 71.9849073794572 0.0 71.98548661791781 0.0 71.9878036416751 32649.982421875 71.99123693127328 1403991.75 71.99591327900302 0.0 71.99649265031898 0.0 71.99707202862847 0.0 72.0776737120381 0.0 72.07825407055138 0.0 72.07883443607409 0.0 72.08173636883261 105378.6953125 72.0846254081756 0.0 72.08520585080922 0.0 72.08578630045358 0.0 73.55912592479368 0.0 73.5597242676176 0.0 73.56032261774202 0.0 73.56271609124713 37597.2890625 73.56509708182311 0.0 73.56569549765743 0.0 73.56629392079343 0.0 74.98624439399424 0.0 74.98686023369021 0.0 74.98747608097273 0.0 74.99055543118754 74725.3125 74.99359109927171 0.0 74.99420703001427 0.0 74.99482296834482 0.0 79.96019413004534 0.0 79.96087224938529 0.0 79.96155037735161 0.0 79.96426297548344 38343.03515625 79.96696605662764 0.0 79.96764426223783 0.0 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SMILES=CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](/C(=C(/C4=N5)\C)/[N-]8)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] INCHI=InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 INCHIAUX=FDJOLVPMNUYSCM-UVKKECPRSA-L PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576502 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DATACOLLECTOR=Julius SMILES=C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 INCHIAUX=VEVZSMAEJFVWIL-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576508 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576508 SCANS=2175 49.502474482664816 0.0 49.5028048040041 0.0 49.50313512864964 0.0 60.7027851694477 0.0 60.70323371664522 0.0 60.70368226881436 0.0 60.70547652720844 13212.5986328125 60.707262916897996 0.0 60.7077115138149 0.0 60.708160115704146 0.0 61.6034881754199 0.0 61.60394674283998 0.0 61.60440531538031 0.0 61.60623965674551 13444.6943359375 61.60802636925825 0.0 61.60848498788415 0.0 61.608943611631055 0.0 67.0126870230963 0.0 67.01320729563378 0.0 67.01372757423016 0.0 67.01528844637363 26476.59375 67.01850638008216 324422.9375 67.02203539536583 0.0 67.02255577697795 0.0 67.02307616465065 0.0 68.9913597101383 0.0 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FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cyclamate (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1CCC(CC1)NS(=O)(=O)O INCHI=InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) INCHIAUX=HCAJEUSONLESMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576510 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576510 SCANS=664 49.502611448540776 0.0 49.502941770247716 0.0 49.5032720952609 0.0 51.421999990155825 0.0 51.42234970834182 0.0 51.42269943009542 0.0 51.424098352786814 5331.181640625 51.42546530385651 0.0 51.42581505772072 0.0 51.42616481515301 0.0 55.052842993958734 0.0 55.0532303982985 0.0 55.05361780672747 0.0 55.0551674813365 6046.9736328125 55.05666802065342 0.0 55.057055465887764 0.0 55.057442915211894 0.0 60.630254232102004 0.0 60.630701975366634 0.0 60.631149723590994 0.0 60.632940766087145 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222.22215620339816 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576511 PEPMASS=197.095307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cyclamate (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1CCC(CC1)NS(=O)(=O)O INCHI=InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) INCHIAUX=HCAJEUSONLESMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576511 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576511 SCANS=600 49.502621099353796 0.0 49.50295142114653 0.0 49.50328174624551 0.0 51.785533109808824 0.0 51.78588654305565 0.0 51.7862399799207 0.0 51.78765376356412 5968.46142578125 51.78903628769348 0.0 51.78938975712475 0.0 51.78974323017475 0.0 83.07858218824474 0.0 83.07930035792538 0.0 83.08001853691827 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157.7229054202981 6611.6884765625 157.73051786640414 0.0 157.73239661500497 0.0 157.7342753971728 0.0 187.76443457416886 0.0 187.76687471449122 0.0 187.76931490238087 0.0 187.7790761296368 7399.359375 187.78889642351766 0.0 187.79133703956833 0.0 187.79377770319863 0.0 197.0767855019008 0.0 197.07940940482752 0.0 197.08203336015674 0.0 197.09515392288984 21591.39453125 197.1082757958956 0.0 197.11090032774484 0.0 197.11352491201333 0.0 222.21595880213383 0.0 222.2191004490603 0.0 222.22224216261102 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576512 PEPMASS=255.064875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Daidzein (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576512 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576512 SCANS=2069 49.502582626541255 0.0 49.50291294816339 0.0 49.50324327309176 0.0 53.248594002301644 0.0 53.248962518927875 0.0 53.249331039379676 0.0 53.25080515944352 332793.59375 53.252263747150145 0.0 53.252632302034364 0.0 53.25300086074467 0.0 55.01604441762273 0.0 55.01643143365153 0.0 55.016818453764074 0.0 55.0187536155848 839222.0 55.02068379707651 0.0 55.02107086211392 0.0 55.021457931235766 0.0 55.59253749058013 0.0 55.592930605628396 0.0 55.593323724846435 0.0 55.594896243417445 344958.3125 55.59639914104262 0.0 55.596792297791225 0.0 55.59718545871018 0.0 63.492048388564896 0.0 63.492528203875956 0.0 63.493008024626 0.0 63.49492736201768 339539.25 63.49684440632848 0.0 63.497324276033105 0.0 63.49780415117753 0.0 63.76159629241424 0.0 63.762079166470144 0.0 63.76256204601132 0.0 63.76497652599907 1366030.875 63.76787405711312 514940.9375 63.76980484676904 0.0 63.770287814085776 0.0 63.77077078688918 0.0 63.88103198781927 0.0 63.88151621926393 0.0 63.88200045621441 0.0 63.88393745907639 326137.84375 63.88586436119482 0.0 63.88634864770158 0.0 63.886832939715006 0.0 65.03583678237695 0.0 65.03633420350222 0.0 65.0368316303342 0.0 65.0393188500976 581694.3125 65.04127380770834 0.0 65.0417712916121 0.0 65.0422687812235 0.0 68.9941362479334 0.0 68.99467976537046 0.0 68.99522328923001 0.0 68.99794100486878 785618.3125 69.0005526937807 0.0 69.00109628829442 0.0 69.00163988923184 0.0 81.02999742844646 0.0 81.03068920236224 0.0 81.03138098513676 0.0 81.03414820482524 412468.90625 81.03682720453345 0.0 81.03751906704345 0.0 81.03821093841367 0.0 91.04479938683502 0.0 91.04562329412227 0.0 91.04644721259332 0.0 91.04891903511164 369959.28125 91.05485774379491 9471465.0 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run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576513 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576513 SCANS=2076 49.50248891603151 0.0 49.502819237806015 0.0 49.503149562886755 0.0 66.46005418311373 0.0 66.4605680327967 0.0 66.46108188843905 0.0 66.46313737060403 5655.576171875 66.46514885570683 0.0 66.46566276498768 0.0 66.46617668022884 0.0 71.45783972824974 0.0 71.45841261658862 0.0 71.45898551181686 0.0 71.46127716162574 6476.0146484375 71.46338285250332 0.0 71.46395580974084 0.0 71.46452877386885 0.0 92.54532377649625 0.0 92.54616813576415 0.0 92.54701250658755 0.0 92.5478568889667 0.0 92.55207897420583 45978.6328125 92.55680483566354 0.0 92.55764935672794 0.0 92.5584938893508 0.0 150.07909855269256 0.0 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232.6646135865491 1694.0809326171875 232.67807726969653 0.0 232.68144337308615 0.0 232.6848095495211 0.0 242.41880307784294 0.0 242.42238275386916 0.0 242.42596250918464 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576521 PEPMASS=146.117462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Deoxycarnitine (known structural isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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 INCHIAUX=JHPNVNIEXXLNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576521 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576521 SCANS=165 49.50252948367575 0.0 49.502859805061036 0.0 49.503190129752575 0.0 55.249337752379446 0.0 55.24972723284938 0.0 55.25011671743776 0.0 55.251674696976885 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151.10966570143003 0.0 171.7115356210646 0.0 171.7136696222237 0.0 171.71580366316437 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576526 PEPMASS=154.086072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Dopamine (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=C(C=C1CCN)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576526 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576526 SCANS=199 49.50250367085514 0.0 49.50283399250131 0.0 49.503164317453724 0.0 62.60752066726318 0.0 62.607990490852245 0.0 62.60846031972981 0.0 62.610339688126615 15398.400390625 62.61221541230477 0.0 62.61268528878237 0.0 62.61315517054928 0.0 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IONS BEGIN IONS TITLE=CCMSLIB00013576527 PEPMASS=154.086152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Dopamine (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=C(C=C1CCN)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576527 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576527 SCANS=282 49.50256581578254 0.0 49.50289613745725 0.0 49.50322646243821 0.0 56.04739454952455 0.0 56.04779249909548 0.0 56.0481904529047 0.0 56.05018028552709 6705.81298828125 56.05216154273394 0.0 56.05255954316821 0.0 56.05295754784149 0.0 57.031958241665855 0.0 57.032366723121854 0.0 57.03277520896634 0.0 57.03440919623049 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154.07337983722482 5197.2119140625 154.08610553100885 93562.1640625 154.09696144086413 6747.5634765625 154.10603259935758 0.0 154.10784696715444 0.0 154.1096613669935 0.0 154.11147579887543 0.0 154.113290262801 0.0 154.11510475877103 0.0 154.12236306311027 3756.1767578125 154.13143666462426 0.0 154.13325148107992 0.0 154.13506632958828 0.0 176.76253175619516 0.0 176.76476060627297 0.0 176.7669894985071 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576528 PEPMASS=326.304914 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Eicosadienoic acid (known structural isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O INCHI=InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9- 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[M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576529 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576529 SCANS=1617 49.50258063663962 0.0 49.50291095842235 0.0 49.503241283511315 0.0 56.20253437737492 0.0 56.20293398031999 0.0 56.20333358752684 0.0 56.20493205897319 1281.9058837890625 56.20635133793466 0.0 56.206750983500214 0.0 56.20715063332815 0.0 76.52256898779332 0.0 76.5232038501326 0.0 76.52383872037247 0.0 76.52637828034031 1363.49853515625 76.52884262395398 0.0 76.52947756530496 0.0 76.53011251455781 0.0 85.06151314084421 0.0 85.06225717876518 0.0 85.06300122644832 0.0 85.06597751480601 1176.0400390625 85.06888792394497 0.0 85.06963205949533 0.0 85.07037620480959 0.0 92.5444817441926 0.0 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280.02751393062755 0.0 280.0319581449596 0.0 280.0541808036783 3370.191650390625 280.07704722416526 0.0 280.0814926024756 0.0 280.08593808662226 0.0 284.9678050748363 0.0 284.9723673995798 0.0 284.97692983388816 0.0 285.0043067407988 7173.025390625 285.02656776737706 0.0 285.03113151673836 0.0 285.0356953757102 0.0 294.4929429556636 0.0 294.4977359417284 0.0 294.5025290448056 0.0 294.5217026273139 1785.6632080078125 294.54565473761954 0.0 294.5504490110297 0.0 294.55524340149407 0.0 302.96313308952085 0.0 302.9681343398592 0.0 302.9731357140378 0.0 303.01315116620526 65639.015625 303.04817111558515 22946.564453125 303.0831971440257 2928.814453125 303.10321468045515 0.0 303.1332448563218 5156.51708984375 303.1582734121588 0.0 303.16327949529693 0.0 303.1682857024349 0.0 328.27718497599216 0.0 328.2828259634053 0.0 328.2884670962183 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576530 PEPMASS=291.085645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Epicatechin (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576530 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576530 SCANS=1266 49.502574701390195 0.0 49.502905023063505 0.0 49.50323534804305 0.0 55.016052940228 0.0 55.016439956316766 0.0 55.01682697648927 0.0 55.0187621386098 5673.763671875 55.02107581562288 0.0 55.021462884804684 0.0 55.02184995807097 0.0 55.99728699925168 0.0 55.99768441527877 0.0 55.99808183553657 0.0 56.00006900028824 1654.4951171875 56.00159424605716 0.0 56.00199170862532 0.0 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213.57014096591456 0.0 217.16702056861124 0.0 217.1700557552694 0.0 217.1730910055587 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576535 PEPMASS=442.14622 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Folic Acid (known structural isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576535 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576535 SCANS=2541 49.502626978654654 0.0 49.50295730040137 0.0 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ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Folic Acid (known structural isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576536 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576536 SCANS=1229 49.50260557797196 0.0 49.50293589972353 0.0 49.50326622478134 0.0 52.84591916078652 0.0 52.84628350506913 0.0 52.84664785311966 0.0 52.84810528300202 1390.80322265625 52.84940873279973 0.0 52.84977311476386 0.0 52.85013750049643 0.0 70.30725382877414 0.0 70.30781293631853 0.0 70.30837205053221 0.0 70.310608574082 1858.5281982421875 70.31281466418625 0.0 70.31337383842833 0.0 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406.20987884384107 2084.8759765625 406.2411045625462 0.0 406.24887006265527 0.0 406.2566357854288 0.0 442.08277377505334 0.0 442.0915893238309 0.0 442.1004051362969 0.0 442.14448815432274 7095.5419921875 442.197396479873 0.0 442.20621545742165 0.0 442.2150346987955 0.0 474.7382177185751 0.0 474.7480278663272 0.0 474.757838318163 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576537 PEPMASS=442.146581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Folic Acid (known structural isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576537 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576537 SCANS=1296 49.502475013107635 0.0 49.50280533488366 0.0 49.50313565996593 0.0 68.0618231577782 0.0 68.06235569559782 0.0 68.06288823966753 0.0 68.06501847844925 1674.4228515625 68.06707322143767 0.0 68.06760582176261 0.0 68.06813842833864 0.0 76.63060667349914 0.0 76.63124288080925 0.0 76.63187909604224 0.0 76.63442403620591 1526.61962890625 76.6369301864358 0.0 76.63756647298084 0.0 76.63820276745011 0.0 81.0404126258862 0.0 81.0411045330213 0.0 81.04179644901743 0.0 81.04525616191843 2136.35498046875 81.04792700096705 0.0 81.0486190055816 0.0 81.04931101905883 0.0 92.04497635841241 0.0 92.04581387936673 0.0 92.04665141175195 0.0 92.05000165560614 1669.6685791015625 92.05334765853107 0.0 92.05418529380384 0.0 92.0550229405096 0.0 92.54532420639944 0.0 92.54616856567124 0.0 92.54701293649855 0.0 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IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Folic Acid (known structural isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576540 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576540 SCANS=3657 49.50258150505306 0.0 49.502911826757405 0.0 49.503242151767985 0.0 54.7722805103815 0.0 54.7726649570354 0.0 54.773049407736934 0.0 54.77458725102044 1654.256591796875 54.77605677831119 0.0 54.77644126544391 0.0 54.77682575662482 0.0 62.52398799039383 0.0 62.52445687397607 0.0 62.52492576283271 0.0 62.526801371004765 1805.517822265625 62.52861529354547 0.0 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354.87064752586457 1900.455078125 354.8961452826043 0.0 354.90248610577635 0.0 354.9088270988843 0.0 366.0056934830651 0.0 366.0123343621566 0.0 366.01897542198975 0.0 366.0455414688718 2316.038818359375 366.07208980764113 0.0 366.07873249444566 0.0 366.0853753620575 0.0 390.77028183280754 0.0 390.7776079918643 0.0 390.7849343569491 0.0 390.81424187772495 2722.724365234375 390.8437036460639 0.0 390.8510318657499 0.0 390.8583602915414 0.0 412.54106425850404 0.0 412.54901110395076 0.0 412.55695817902193 0.0 412.5887487757277 2084.820068359375 412.6205430471322 0.0 412.62849218922133 0.0 412.6364415610234 0.0 474.7379812109832 0.0 474.74779135733286 0.0 474.75760180776615 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576541 PEPMASS=442.146651 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Folic Acid (known structural isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576541 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576541 SCANS=2477 49.50261541108622 0.0 49.50294573282819 0.0 49.50327605787639 0.0 51.56779547157151 0.0 51.568146678115916 0.0 51.568497888248196 0.0 51.56990276465689 1519.886474609375 51.571411858668846 0.0 51.57176310109408 0.0 51.57211434710764 0.0 59.04628308311993 0.0 59.046713393566584 0.0 59.047143708717186 0.0 59.050156046487366 9648.8447265625 59.0520787607469 0.0 59.052509137054926 0.0 59.052939518067845 0.0 65.73029099839171 0.0 65.73079640788495 0.0 65.73130182320742 0.0 65.73332354279128 1522.127685546875 65.73527444137294 0.0 65.73577990916242 0.0 65.73628538278201 0.0 73.76839848654825 0.0 73.76899938454766 0.0 73.76960028988917 0.0 73.77260492673241 2060.2275390625 73.77499754099239 0.0 73.7755985197615 0.0 73.77619950587403 0.0 75.03985911258891 0.0 75.04047561285111 0.0 75.0410921207107 0.0 75.04479132742016 5287.361328125 75.04782127062391 0.0 75.04843786966178 0.0 75.04905447629866 0.0 81.04040426835925 0.0 81.04109617542301 0.0 81.04178809134778 0.0 81.04524780389207 4480.83642578125 81.04861064877011 0.0 81.04930266217598 0.0 81.04999468444468 0.0 92.04412935834699 0.0 92.04496686778425 0.0 92.04580438865223 0.0 92.04999216445984 3165.8359375 92.05417581363443 0.0 92.05501346025383 0.0 92.05585111830642 0.0 92.54447032796007 0.0 92.54531467558948 0.0 92.5461590347742 0.0 92.55038100403488 3940.526611328125 92.5546384741777 0.0 92.55548296048475 0.0 92.55632745834966 0.0 103.03105533488842 0.0 103.03204718757556 0.0 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IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Folic Acid (known structural isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576543 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576543 SCANS=2117 49.50259004317822 0.0 49.5029203649485 0.0 49.50325069002501 0.0 54.92446210518162 0.0 54.92484815515647 0.0 54.92523420920146 0.0 54.92677846608408 1506.0810546875 54.9282761534545 0.0 54.928662244133406 0.0 54.929048338883035 0.0 60.21113110764025 0.0 60.21157421616526 0.0 60.21201732958167 0.0 60.21378983216267 1457.3895263671875 60.215546286870286 0.0 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198.16487758468807 0.0 222.21589837640494 0.0 222.21904002255067 0.0 222.22218173532065 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576550 PEPMASS=129.054745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Furaneol (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1C(=O)C(=C(O1)C)O INCHI=InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 INCHIAUX=INAXVXBDKKUCGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576550 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576550 SCANS=581 49.50258559428091 0.0 49.50291591602691 0.0 49.50324624107915 0.0 55.01645206254428 0.0 55.016839082801944 0.0 55.0172261071434 0.0 55.01877424534832 967.8539428710938 55.02048950008322 0.0 55.02087656118142 0.0 55.021263626363975 0.0 55.05107991532597 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129.0836315355301 0.0 129.08502245795847 0.0 129.08641340286832 0.0 129.091977407332 1988.283203125 129.10163840232508 12125.5244140625 129.11137737766137 0.0 129.11276874981107 0.0 129.11416014445192 0.0 151.5103213954979 0.0 151.51209011631926 0.0 151.5138588681124 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576563 PEPMASS=279.231718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576563 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END IONS BEGIN IONS TITLE=CCMSLIB00013576564 PEPMASS=279.231986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576564 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576564 SCANS=2780 49.502745807496304 0.0 49.50307612921313 0.0 49.503406454236206 0.0 57.06688447609031 0.0 57.06729333084491 0.0 57.06770218999336 0.0 57.07056432706534 21500.748046875 57.07278313133545 0.0 57.073192052004295 0.0 57.07360097706791 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END IONS BEGIN IONS TITLE=CCMSLIB00013576575 PEPMASS=438.06118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Glucoraphanin (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CS(=O)CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O INCHI=InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1 INCHIAUX=GMMLNKINDDUDCF-BYNGITTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576575 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576575 SCANS=2109 49.50255043389341 0.0 49.502880755675726 0.0 49.503211080764295 0.0 59.61955607100094 0.0 59.61999266525221 0.0 59.62042926429924 0.0 59.62217570844623 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484.84428703178844 0.0 484.8544120894345 0.0 484.86453746424854 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576581 PEPMASS=147.076324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Glutamine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(CC(=O)N)[C@@H](C(=O)O)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576581 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576581 SCANS=179 49.50255656009651 0.0 49.5028868816509 0.0 49.503217206511536 0.0 55.05281757109819 0.0 55.05320497525906 0.0 55.05359238350912 0.0 55.0551420574025 10336.2333984375 55.05684994557445 0.0 55.05723739062987 0.0 55.05762483977507 0.0 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Dorrestein DATACOLLECTOR=Julius SMILES=COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O INCHI=InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 INCHIAUX=DXYUAIFZCFRPTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576582 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576582 SCANS=2719 49.50260011374641 0.0 49.502930435354166 0.0 49.503260760268155 0.0 51.021815497560006 0.0 51.02216114129457 0.0 51.02250678854143 0.0 51.02388941265272 3272.223876953125 51.02521177254009 0.0 51.025557451399706 0.0 51.02590313377209 0.0 57.860263545335606 0.0 57.86068095797302 0.0 57.86109837512731 0.0 57.862768088914756 2906.101318359375 57.86437258408474 0.0 57.864790041894025 0.0 57.86520750422084 0.0 65.26124930243486 0.0 65.26174931188899 0.0 65.26224932708944 0.0 65.2642494453562 3633.184814453125 65.2668662709353 0.0 65.26736634360383 0.0 65.26786642201967 0.0 67.01443431846702 0.0 67.01495460960436 0.0 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FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Heptanal (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC=O INCHI=InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3 INCHIAUX=FXHGMKSSBGDXIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576584 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576584 SCANS=3283 49.502626011668184 0.0 49.50295633342819 0.0 49.50328665849444 0.0 50.67247416929266 0.0 50.672816269142594 0.0 50.67315837245688 0.0 50.67452682035853 874.4215087890625 50.675830127271695 0.0 50.6761722617673 0.0 50.67651439972772 0.0 58.062845417583425 0.0 58.06326502423036 0.0 58.06368463542587 0.0 58.065782759634374 2774.5068359375 58.067899434028824 0.0 58.068319095263014 0.0 58.06873876104657 0.0 60.04181507336917 0.0 60.04225631375878 0.0 60.04269755901229 0.0 60.04534513267962 7250.9794921875 60.04788637122536 0.0 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SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576590 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576590 SCANS=1789 49.502620319115785 0.0 49.50295064087088 0.0 49.50328096593223 0.0 51.234724541725605 0.0 51.23507235114826 0.0 51.235420164112575 0.0 51.236811451387425 3108.7841796875 51.23819616262798 0.0 51.23854400746943 0.0 51.23889185585302 0.0 51.98650414459534 0.0 51.98685963728449 0.0 51.98721513362 0.0 51.98863715542663 3421.55908203125 51.99004876457383 0.0 51.99040429372883 0.0 51.99075982653069 0.0 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0.0 633.0156226271738 0.0 633.1818059020198 1702198.875 633.3331453161983 0.0 633.3936134669981 12484.2666015625 633.4389702633463 0.0 633.4540902781237 0.0 633.4692108342747 0.0 633.4843319318254 0.0 671.7102724965588 0.0 671.726783305829 0.0 671.7432947238681 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576591 PEPMASS=628.222619 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=hesperidin (known structural isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 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INCHI=InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 INCHIAUX=AOHCBEAZXHZMOR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576600 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576600 SCANS=2900 49.50256381312526 0.0 49.50289413491278 0.0 49.50322446000654 0.0 58.1910403467107 0.0 58.19146134376184 0.0 58.19188234538165 0.0 58.193566397549084 1107.9259033203125 58.19540380536159 0.0 58.19582484810254 0.0 58.19624589541283 0.0 60.07815166953408 0.0 60.07859330903911 0.0 60.07903495341391 0.0 60.08168492193219 6589.32421875 60.08361169923496 0.0 60.08405340205274 0.0 60.08449510974124 0.0 72.74328531538322 0.0 72.74387373147646 0.0 72.74446215470914 0.0 72.74681591903683 1034.8011474609375 72.74899508923177 0.0 72.7495835767248 0.0 72.75017207135846 0.0 92.5436387580508 0.0 92.54448309424156 0.0 92.54532744198741 0.0 92.54954935405061 4293.7265625 92.55368348066199 0.0 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148.08686062554028 1734.4178466796875 148.09374844942153 0.0 148.0954576811013 0.0 148.0971669423718 0.0 152.1046213510254 0.0 152.10640048797924 0.0 152.1081796561483 0.0 152.11529664099183 1263.1112060546875 152.12247433406185 0.0 152.12425378320114 0.0 152.12603326356296 0.0 168.5797328598998 0.0 168.5818087450128 0.0 168.5838846684694 0.0 168.59218874575032 1386.3634033203125 168.60059203246522 0.0 168.6026683010564 0.0 168.60474460800063 0.0 188.04537651459344 0.0 188.04782213322696 0.0 188.05026779957018 0.0 188.06983484801427 39590.578125 188.08701480893242 0.0 188.0894612387998 0.0 188.09190771639794 0.0 194.1090268420206 0.0 194.11159169882166 0.0 194.11415660645886 0.0 194.12698190723424 1912.528076171875 194.13738728852942 0.0 194.13995270460208 0.0 194.14251817152572 0.0 247.09241098725414 0.0 247.09609467839502 0.0 247.09977845191185 0.0 247.118198555221 2963.10009765625 247.1439900780835 1747.608154296875 247.1661003021338 1403.67919921875 247.18083790549562 0.0 247.18452357433708 0.0 247.18820932561346 0.0 248.43501829221353 0.0 248.4387320479243 0.0 248.44244588690864 0.0 248.45730207563165 1222.9576416015625 248.47215959693102 0.0 248.4758741854896 0.0 248.47958885734667 0.0 272.72070367751206 0.0 272.72497508850904 0.0 272.7292465998562 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576601 PEPMASS=247.143914 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Hypaphorine (known structural isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] INCHI=InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 INCHIAUX=AOHCBEAZXHZMOR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576601 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576601 SCANS=2815 49.50257508300484 0.0 49.502905404789 0.0 49.50323572987939 0.0 56.85633082731692 0.0 56.85673742330419 0.0 56.85714402365297 0.0 56.85877046866439 938.3870239257812 56.86054717677965 0.0 56.86095381638478 0.0 56.86136046035204 0.0 60.0777181078205 0.0 60.07815974245131 0.0 60.07860138195183 0.0 60.081692994813416 9731.2275390625 60.08364151704972 0.0 60.084083219863004 0.0 60.084524927547 0.0 60.08496664010178 0.0 69.29462168141875 0.0 69.29516875330889 0.0 69.29571583167758 0.0 69.29790420994001 1142.4100341796875 69.30008266810094 0.0 69.30062980478128 0.0 69.3011769479412 0.0 70.43042419843752 0.0 70.4309847758407 0.0 70.43154535993655 0.0 70.43378776324892 1041.22265625 70.4359847007795 0.0 70.43654534511427 0.0 70.4371059961428 0.0 75.59593269612498 0.0 75.59655606179085 0.0 75.5971794351671 0.0 75.59967300577864 1158.6376953125 75.60214052960232 0.0 75.60276397237787 0.0 75.60338742286508 0.0 78.56224556300234 0.0 78.56290597677827 0.0 78.56356639888155 0.0 78.5662081705712 1127.2742919921875 78.56884123434831 0.0 78.5695017314042 0.0 78.57016223678886 0.0 79.56431786294593 0.0 79.5649909524617 0.0 79.56566405051862 0.0 79.56835652816079 1233.2313232421875 79.57093458909785 0.0 79.57160776403168 0.0 79.57228094750812 0.0 92.54617083542446 0.0 92.54701520627255 0.0 92.54785958867637 0.0 92.54870398263616 0.0 92.55208167403889 6158.37451171875 92.55714149342622 0.0 92.5579860145153 0.0 92.55883054716286 0.0 93.34671217906853 0.0 93.3475675295473 0.0 93.34842289178259 0.0 93.3518444582932 1267.4609375 93.35506439817561 0.0 93.35591986622926 0.0 93.35677534604154 0.0 116.21591179317434 0.0 116.21710000628634 0.0 116.21828823762107 0.0 116.22304134519442 1178.51953125 116.22770267928269 0.0 116.22889107463853 0.0 116.2300794882208 0.0 118.05532479721768 0.0 118.05654133266586 0.0 118.05775788691818 0.0 118.06505760734078 10626.048828125 118.07232789352142 0.0 118.07354469226283 0.0 118.07476150981381 0.0 130.0557603151149 0.0 130.057166979706 0.0 130.05857366711845 0.0 130.0656074465185 3189.623046875 130.0726064798431 0.0 130.0740134183231 0.0 130.07542037963034 0.0 143.06377020507142 0.0 143.06539310035723 0.0 143.06701602325785 0.0 143.07350799102068 2058.55419921875 143.08004254802253 0.0 143.0816657194844 0.0 143.0832889185673 0.0 144.06713103813576 0.0 144.06877103549186 0.0 144.07041106085146 0.0 144.08025180111758 7146.3994140625 144.0901123985905 0.0 144.09175278805318 0.0 144.09339320552832 0.0 146.0420856546844 0.0 146.04375948990184 0.0 146.0454333538958 0.0 146.0604994248926 37323.28125 146.07054404565847 0.0 146.07221837016613 0.0 146.07389272346148 0.0 170.04437877787652 0.0 170.0464817751735 0.0 170.0485848114832 0.0 170.05910057825662 3522.56103515625 170.07181089460906 0.0 170.0739143991469 0.0 170.07601794271005 0.0 188.04046533352619 0.0 188.04291085671903 0.0 188.04535642761917 0.0 188.04780204622776 0.0 188.0526934265753 2362.20849609375 188.07008195828524 66506.8203125 188.08449188381135 922.834716796875 188.0967242012525 1487.630859375 188.10656001293086 0.0 188.10900682465453 0.0 188.11145368411897 0.0 199.31012568457336 0.0 199.3127943162547 0.0 199.31546300153298 0.0 199.3261382786445 1223.308837890625 199.33683349563964 0.0 199.3395026633552 0.0 199.34217188468205 0.0 213.17709247475304 0.0 213.18004439962823 0.0 213.18299638581783 0.0 213.19480494375438 1251.4815673828125 213.20667358452988 0.0 213.20962612262568 0.0 213.21257872205288 0.0 220.0795450630555 0.0 220.08264151137135 0.0 220.08573802503645 0.0 220.1012215736655 1470.9127197265625 220.11370129701746 0.0 220.11679846427646 0.0 220.119895696905 0.0 247.0887248725158 0.0 247.09240848124568 0.0 247.09609217234905 0.0 247.11451186355401 4965.23193359375 247.14398755589175 1698.6539306640625 247.16978311938772 3432.815185546875 247.1882110512573 0.0 247.19189688493347 0.0 247.19558280104948 0.0 272.7207051430451 0.0 272.72497655399854 0.0 272.7292480653022 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576602 PEPMASS=247.143788 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Hypaphorine (known structural isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] INCHI=InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 INCHIAUX=AOHCBEAZXHZMOR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576602 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576602 SCANS=897 49.5025324023726 0.0 49.5028627240444 0.0 49.503193049022435 0.0 59.78578639452506 0.0 59.786224816083546 0.0 59.78666324246455 0.0 59.78841699621531 180677.1875 59.790243902572236 0.0 59.7906823723592 0.0 59.7911208469694 0.0 60.076711457913646 0.0 60.07715308265503 0.0 60.077594712265984 0.0 60.081569597906864 25162836.0 60.08414405599569 321613.28125 60.08502747040424 343597.71875 60.08634660519082 0.0 60.086788337079206 0.0 60.08723007383873 0.0 60.766140038907444 0.0 60.76658928827956 0.0 60.767038542633664 0.0 60.76883560987138 178980.5625 60.77059546847531 0.0 60.77104476767059 0.0 60.77149407184859 0.0 64.9930900579265 0.0 64.99358698867685 0.0 64.99408392512639 0.0 64.99607172791833 199076.203125 64.99801397062546 0.0 64.99851095837172 0.0 64.99900795181804 0.0 70.16711276377882 0.0 70.16767020054506 0.0 70.16822764395403 0.0 70.17045748401935 192438.625 70.17263033715984 0.0 70.17318784035817 0.0 70.17374535020028 0.0 76.63885372977697 0.0 76.6394900398943 0.0 76.64012635793623 0.0 76.64267170935273 204297.671875 76.64712634238128 218710.5625 76.64964643715449 0.0 76.65028288200811 0.0 76.65091933478857 0.0 79.5454479354844 0.0 79.5461207856776 0.0 79.54679364440788 0.0 79.54948516470304 208886.640625 79.55209308057005 0.0 79.55276601614082 0.0 79.55343896025013 0.0 89.03623556935884 0.0 89.03703236278993 0.0 89.03782916691684 0.0 89.04101649038654 259119.59375 89.0441862118193 0.0 89.04498311221722 0.0 89.0457800233129 0.0 91.04893267450157 0.0 91.04975663783394 0.0 91.05058061235114 0.0 91.0547006527171 652244.25 91.05963189679922 0.0 91.06045600555049 0.0 91.06128012548925 0.0 92.5427620240647 0.0 92.54360634840477 0.0 92.54445068429973 0.0 92.54867253710519 321835.9375 92.55373909683254 254129.0 92.55664239827225 0.0 92.55748691907405 0.0 92.55833145143436 0.0 115.0458142242031 0.0 115.04698454197852 0.0 115.04815487761164 0.0 115.05400682365544 1264849.25 115.0612881841325 0.0 115.06245873408633 0.0 115.06362930190261 0.0 117.0496912203609 0.0 117.05089224369586 0.0 117.05209328551597 0.0 117.05809877190657 401818.625 117.06282787039696 0.0 117.0700355078973 1731058.0 117.07728593293814 0.0 117.078487381527 0.0 117.07968884860969 0.0 118.05046989087 0.0 118.05168635069174 0.0 118.05290282931604 0.0 118.06506864978645 30070154.0 118.07713725705547 0.0 118.07835413062354 0.0 118.07957102300274 0.0 118.08078793419345 0.0 132.07063291494356 0.0 132.07207239502617 0.0 132.07351189864275 0.0 132.0807097697529 651995.5625 132.0878991160648 0.0 132.08933887858876 0.0 132.09077866465285 0.0 142.04516342214947 0.0 142.04676901614314 0.0 142.04837463735976 0.0 142.0547973944681 230569.09375 142.06439070749164 3191525.0 142.07562837306332 0.0 142.07723448439845 0.0 142.0788406229682 0.0 143.05881545591305 0.0 143.06043826780632 0.0 143.06206110731245 0.0 143.07342175706913 4184255.25 143.08481329932698 0.0 143.08643655310172 0.0 143.08805983449938 0.0 144.03259839299852 0.0 144.0342378018714 0.0 144.03587723873432 0.0 144.0440748429224 1016454.3125 144.0539069390892 0.0 144.05554671188273 0.0 144.0571865126746 0.0 144.06046619825608 0.0 144.06210608304687 0.0 144.06374599583862 0.0 144.08014666394615 23598132.0 144.09818815171317 0.0 144.09982868068624 0.0 144.10146923767488 0.0 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170.0822710530979 0.0 170.08437475205628 0.0 170.08647849004473 0.0 188.02083900907493 0.0 188.02328414982296 0.0 188.02572933826826 0.0 188.0281745744121 0.0 188.0355105690472 1216249.25 188.04526574099182 0.0 188.06972406584404 162570848.0 188.09666021540014 491028.0 188.1064469357157 1109873.125 188.1164088887119 0.0 188.11885589057366 0.0 188.12130294018115 0.0 247.11069914435473 0.0 247.1143832461092 0.0 247.11806743025187 0.0 247.1438590263261 4813943.5 247.16968123433568 0.0 247.173366654596 0.0 247.17705215728387 0.0 252.55571206199286 0.0 252.55951859877916 0.0 252.56332522162447 0.0 252.57855257364753 229443.484375 252.59378130282207 0.0 252.59758870031504 0.0 252.601396183893 0.0 272.7205945669061 0.0 272.72486597640665 0.0 272.72913748625734 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576603 PEPMASS=269.125472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* 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225.13469701691346 3786.671142578125 225.15105432703498 0.0 225.15425841480064 0.0 225.15746257096188 0.0 269.08011883087175 0.0 269.0843049932761 0.0 269.0884912533691 0.0 269.1261719907016 254968.109375 269.1638606432851 0.0 269.1680487600419 0.0 269.17223697454835 0.0 297.97440143086874 0.0 297.9792796608179 0.0 297.9841580105624 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576604 PEPMASS=190.086135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Indolepropionate (known structural isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576604 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576604 SCANS=3802 49.50259061212701 0.0 49.50292093390648 0.0 49.503251258992194 0.0 55.016070622889174 0.0 55.01645763910231 0.0 55.01684465939919 0.0 55.01877982214166 2231.787109375 55.02067902041351 0.0 55.02106608563529 0.0 55.0214531549415 0.0 59.10511552947366 0.0 59.10554648504793 0.0 59.10597744533555 0.0 59.10770133362082 980.4085083007812 59.109410258502756 0.0 59.10984126121355 0.0 59.11027226863838 0.0 60.80975987162935 0.0 60.81020960474378 0.0 60.81065934284735 0.0 60.8124583451545 1088.7926025390625 60.81421576981708 0.0 60.81466555282622 0.0 60.81511534082524 0.0 65.53212465412115 0.0 65.53262777971099 0.0 65.53313091109496 0.0 65.53514349457389 1121.247802734375 65.53708966053885 0.0 65.53759284407394 0.0 65.53809603340405 0.0 73.07036005803967 0.0 73.07095244713867 0.0 73.07154484344147 0.0 73.07391450069315 1141.14794921875 73.076278960078 0.0 73.07687142122035 0.0 73.07746388956767 0.0 73.6729582244466 0.0 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0.0 201.39177826545583 0.0 201.3944888142364 0.0 201.39719941773936 0.0 201.40804237900446 1208.8438720703125 201.41888621594555 0.0 201.42159731201622 0.0 201.42430846282403 0.0 212.1154081909071 0.0 212.11833809172776 0.0 212.12126805325366 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576605 PEPMASS=190.086153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Indolepropionate (known structural isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576605 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576605 SCANS=1692 49.502619996941206 0.0 49.50295031865242 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172.04923376126155 0.0 172.05137405944996 0.0 172.05351439757644 0.0 172.07491997565475 3725204.25 172.09850546763192 0.0 172.10064668464778 0.0 172.10278794162463 0.0 190.0543964983584 0.0 190.05688141476796 0.0 190.05936637991215 0.0 190.08670421334796 2547654.5 190.11156190789524 0.0 190.11404794552362 0.0 190.1165340319159 0.0 212.11528766453003 0.0 212.118217564321 0.0 212.1211475248172 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576611 PEPMASS=132.101963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Isoleucine (known structural isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@@H](C(=O)O)N 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=jzemlin LIBRARYQUALITY=1 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119.67149991085942 0.0 119.67274151213617 0.0 119.67398313273542 0.0 119.67894980836547 154197.53125 119.68380747582442 0.0 119.68504927034425 0.0 119.68629108419059 0.0 132.05481844661824 0.0 132.0562576680587 0.0 132.0576969130274 0.0 132.06489349081392 478576.625 132.07345576385825 0.0 132.07489529120687 0.0 132.07633484209046 0.0 132.0878520964804 0.0 132.08929185920198 0.0 132.09073164546368 0.0 132.10225078306323 6296832.5 132.1137714275261 0.0 132.11521161404838 0.0 132.11665182412003 0.0 156.56073165637906 0.0 156.56258954755825 0.0 156.56444747180848 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576612 PEPMASS=132.101892 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Isoleucine (known structural isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@@H](C(=O)O)N 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576612 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576612 SCANS=186 49.50257005233959 0.0 49.50290037391855 0.0 49.50323069880376 0.0 53.940692824831814 0.0 53.94106854948632 0.0 53.94144427806647 0.0 53.942947231644716 10618.318359375 53.94443166023616 0.0 53.94480742414965 0.0 53.945183191989344 0.0 56.047378301215865 0.0 56.04777625067145 0.0 56.04817420436532 0.0 56.05056201553575 42903.08984375 56.05254308404515 0.0 56.05294108860306 0.0 56.05333909740004 0.0 57.05523194077355 0.0 57.055640672355565 0.0 57.05604940832966 0.0 57.05809315408348 33020.40234375 57.06054144949457 0.0 57.0609502381785 0.0 57.06135903125532 0.0 57.548469287193186 0.0 57.548883330395604 0.0 57.54929737806637 0.0 57.55095361343414 12022.484375 57.5525835023462 0.0 57.55299759023495 0.0 57.55341168259269 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132.06483824895534 2740988.75 132.07635389411823 5121504.0 132.08499161882412 85762.4296875 132.0936301812561 45750.8515625 132.1022583569925 856724.125 132.11523015539902 0.0 132.11667036486824 0.0 132.11811059788735 0.0 132.12243143824892 0.0 132.12387176547261 0.0 132.1253121162487 0.0 132.13251422343367 42677.58984375 132.13971691950644 0.0 132.14115752939315 0.0 132.1425981628385 0.0 156.5607399727333 0.0 156.56259786313538 0.0 156.56445578660853 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576613 PEPMASS=345.138662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Isomalt (known structural isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Isopropylmalic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(CC(=O)O)(C(=O)O)O INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576614 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576614 SCANS=809 49.50259970847997 0.0 49.50293003021186 0.0 49.503260355250006 0.0 53.176824603111136 0.0 53.17719237488611 0.0 53.177560150476346 0.0 53.17903129099088 981.4716796875 53.18047994543788 0.0 53.18084775536777 0.0 53.18121556911344 0.0 55.73316226023023 0.0 55.733556867772 0.0 55.733951479504654 0.0 55.73552996834536 981.432373046875 55.73700867400859 0.0 55.73740332346191 0.0 55.73779797710672 0.0 67.0512829073732 0.0 67.0518036291426 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(known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(CC(=O)O)(C(=O)O)O INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576615 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576615 SCANS=798 49.50262635564949 0.0 49.50295667739655 0.0 49.503287002449845 0.0 50.41347698948409 0.0 50.41381646987877 0.0 50.41415595370248 0.0 50.415513923288614 3988.018310546875 50.41680404143427 0.0 50.41714355612137 0.0 50.41748307423796 0.0 58.11154744087329 0.0 58.111967575577395 0.0 58.11238771483771 0.0 58.11406831744238 4208.4052734375 58.115708397764806 0.0 58.116128578033965 0.0 58.116548762860006 0.0 62.71338261192395 0.0 62.71385362757167 0.0 62.7143246485258 0.0 62.71620878540784 5187.80908203125 62.718505639322196 0.0 62.71897671334465 0.0 62.71944779267438 0.0 69.33730458407923 0.0 69.33785216154291 0.0 69.33839974549312 0.0 69.34113776254597 6098.744140625 69.34341943410452 0.0 69.34396708292581 0.0 69.34451473823479 0.0 71.04270199107707 0.0 71.04326989307994 0.0 71.04383780189237 0.0 71.0500852482891 436585.125 71.0533870440805 6890.1318359375 71.05565576530766 0.0 71.05622382395731 0.0 71.05679188941899 0.0 71.44065049854326 0.0 71.44122318020489 0.0 71.44179586875258 0.0 71.4440866918061 4903.3125 71.44629479077079 0.0 71.44686754129793 0.0 71.44744029871224 0.0 80.82909930645138 0.0 80.8297885091477 0.0 80.83047772065889 0.0 80.83323465485527 5555.2783203125 80.83596633654376 0.0 80.83665562739547 0.0 80.83734492706355 0.0 83.70666580535271 0.0 83.70739213785414 0.0 83.70811847980923 0.0 83.71102394216956 5592.38134765625 83.71385157412524 0.0 83.71457800117074 0.0 83.71530443767153 0.0 92.54447175240242 0.0 92.54531610004483 0.0 92.54616045924257 0.0 92.55038242856831 13183.46875 92.55458308297688 0.0 92.55542756929695 0.0 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194.11669782903581 48254.859375 194.1320886456614 0.0 194.134653959722 0.0 194.13721932463082 0.0 217.16710077726557 0.0 217.1701359649297 0.0 217.17317121622494 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576621 PEPMASS=360.149533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Lactose (known structural isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-JVCRWLNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576621 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576621 SCANS=216 49.50259573220604 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289.07129469568673 0.0 289.0899403355924 8829.2490234375 289.10865478980213 0.0 289.1133169327105 0.0 289.1179791883917 0.0 314.06150420761895 0.0 314.06678277599326 0.0 314.07206147744733 0.0 314.0984569810705 31928.8828125 314.1302465979777 0.0 314.13552689673776 0.0 314.14080732863573 0.0 325.0797747154134 0.0 325.08533348744976 0.0 325.09089240206737 0.0 325.1131294864477 11065.9658203125 325.13545867249775 0.0 325.14101887056603 0.0 325.14657921126434 0.0 360.0882809209897 0.0 360.0947614059366 0.0 360.10124206582833 0.0 360.12716645496937 11614.6357421875 360.1595758784097 0.0 360.1660582880959 0.0 360.1725408727963 0.0 388.87959049039307 0.0 388.88686354705544 0.0 388.8941368077572 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576624 PEPMASS=144.101852 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=L-Stachydrine (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+]1(CCC[C@H]1C(=O)[O-])C INCHI=InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 INCHIAUX=CMUNUTVVOOHQPW-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576624 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576624 SCANS=173 49.50258680759513 0.0 49.50291712917929 0.0 49.5032474540697 0.0 52.12932144585345 0.0 52.129678404557374 0.0 52.13003536692773 0.0 52.13182023377763 98801.4453125 52.13322240679889 0.0 52.133579405836265 0.0 52.13393640854061 0.0 55.05243513224327 0.0 55.052822532349914 0.0 55.05320993654569 0.0 55.055147018863714 137832.859375 55.05677591204531 0.0 55.05716335713565 0.0 55.057550806315774 0.0 58.06082225632991 0.0 58.06124184001158 0.0 58.061661428241514 0.0 58.06208102101975 0.0 58.06585756070871 3862594.25 58.06819206878032 0.0 58.06861173434047 0.0 58.069031404450044 0.0 58.06945107910912 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506.7619711083447 0.0 506.7727904324863 0.0 525.2449195367365 0.0 525.2563361443317 0.0 525.2677531241551 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576633 PEPMASS=160.096664 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Mesifurane (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H]1C(=O)C(=C(O1)C)OC INCHI=InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3/t4-/m0/s1 INCHIAUX=SIMKGHMLPVDSJE-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576633 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576633 SCANS=642 49.50260411499881 0.0 49.50293443674975 0.0 49.503264761806925 0.0 53.000738215327374 0.0 53.001104161877024 0.0 53.0014701122167 0.0 53.00293395147673 1255.7135009765625 53.004379750952516 0.0 53.004745735404796 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0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576640 PEPMASS=319.04449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Myricetin (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576640 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576640 SCANS=1877 49.502573764581015 0.0 49.50290408624807 0.0 49.50323441122138 0.0 55.016438915190854 0.0 55.01682593535603 0.0 55.017212959605 0.0 55.018761097439956 14431.51953125 55.02020345161864 0.0 55.02059051262433 0.0 55.0209775777144 0.0 67.01535491589544 0.0 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SMILES=CC(=O)N[C@@H](CCCN)C(=O)O INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576641 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576641 SCANS=163 49.50258444733959 0.0 49.5029147690021 0.0 49.50324509397086 0.0 53.728302883389375 0.0 53.72867639107063 0.0 53.729049902646686 0.0 53.73054398789998 49526.58984375 53.73202625523257 0.0 53.73239980186424 0.0 53.73277335239126 0.0 55.07492396724731 0.0 55.07531160471117 0.0 55.075699246267504 0.0 55.07724985341881 46845.0703125 55.07879647421913 0.0 55.07918415261038 0.0 55.07957183509469 0.0 55.53440970888507 0.0 55.53480220750534 0.0 55.53519471028665 0.0 55.53676476302363 43696.4921875 55.53832629735245 0.0 55.53871883758588 0.0 55.53911138198096 0.0 56.50744297232184 0.0 56.50784583162704 0.0 56.50824869524038 0.0 56.509860192776415 44742.765625 56.51144057460974 0.0 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Dihydrochalcone (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=CWBZAESOUBENAP-QVNVHUMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576650 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576650 SCANS=1941 49.502530334223366 0.0 49.50286065600339 0.0 49.50319098108966 0.0 61.85886270552481 0.0 61.85932412705233 0.0 61.85978555374262 0.0 61.861631312133035 1754.29931640625 61.863448534289724 0.0 61.863910007448425 0.0 61.86437148577066 0.0 65.10307081541298 0.0 65.10356900797085 0.0 65.10406720624724 0.0 65.10606005653948 1913.0615234375 65.10803415296425 0.0 65.10853240271106 0.0 65.10903065817726 0.0 67.23862068653955 0.0 67.23914359210322 0.0 67.23966650376671 0.0 67.24018942153009 0.0 67.24228115358473 14539.5078125 67.24519567779979 0.0 67.24571866266848 0.0 67.24624165363825 0.0 92.54279234632217 0.0 92.54363667093888 0.0 92.54448100711048 0.0 92.5487028612992 2786.76611328125 92.55292496207484 3105.01416015625 92.5570194764764 0.0 92.55786399755492 0.0 92.55870853019191 0.0 107.04231652675995 0.0 107.04336686469435 0.0 107.04441721808814 0.0 107.04966921695849 3789.12109375 107.05491275147675 0.0 107.05596327494382 0.0 107.05701381387394 0.0 108.04607574084217 0.0 108.0471408872708 0.0 108.0482060494501 0.0 108.05246685568032 2575.1201171875 108.05776605610563 0.0 108.05883137580882 0.0 108.0598967112661 0.0 111.12354514601128 0.0 111.12465612284194 0.0 111.12576711633331 0.0 111.1302112569126 1943.7098388671875 111.13439286325307 0.0 111.13550400670586 0.0 111.13661516682271 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439.1782825207326 0.0 439.1870113640297 0.0 459.0487252851999 0.0 459.0580531814281 0.0 459.0673813619739 0.0 459.1233564165675 20510.935546875 459.1903431586232 0.0 459.1996753208301 0.0 459.20900776752813 0.0 605.02443536991 0.0 605.0385494958754 0.0 605.0526641157337 0.0 605.1797179234289 286078.0 605.3350602658503 0.0 605.3491852627792 0.0 605.363310754108 0.0 641.4060500607056 0.0 641.4214562249372 0.0 641.4368629442463 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576651 PEPMASS=600.228045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Naringin Dihydrochalcone (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O 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INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576652 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576652 SCANS=2219 49.50255961213843 0.0 49.50288993377103 0.0 49.50322025870989 0.0 56.03584881895852 0.0 56.03624664559479 0.0 56.03664447646759 0.0 56.03823584232537 860784.1875 56.03981819057156 0.0 56.04021605957589 0.0 56.04061393281735 0.0 57.065869570635414 0.0 57.066278416498285 0.0 57.06668726675487 0.0 57.067913843887546 1643035.375 57.07081835560699 26268588.0 57.07354656180886 0.0 57.07395549116307 0.0 57.07436442491219 0.0 67.47556498926546 0.0 67.47609066141106 0.0 67.47661633969956 0.0 67.4787191142843 886435.0625 67.48079947983204 0.0 67.48132521341083 0.0 67.48185095313346 0.0 70.02573159563288 0.0 70.02628734849111 0.0 70.02684310796532 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structural isomers: 0; isobaric peaks in run: 1) [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576654 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576654 SCANS=2224 49.50257596645082 0.0 49.502906288241896 0.0 49.50323661333922 0.0 56.873819431916836 0.0 56.8742262155137 0.0 56.874633003474756 0.0 56.876260198962115 1290.1622314453125 56.8778405421547 0.0 56.87824736939626 0.0 56.87865420100264 0.0 62.192891617957805 0.0 62.19335678194031 0.0 62.19382195114148 0.0 62.19568268013454 2005.624267578125 62.19738748719567 0.0 62.19785270336847 0.0 62.198317924760715 0.0 79.87619606680964 0.0 79.87687311779295 0.0 79.87755017738453 0.0 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Nordihydrocapsaicin (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) INCHIAUX=VQEONGKQWIFHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576656 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576656 SCANS=2731 49.50256257719872 0.0 49.5028928989077 0.0 49.503223223922944 0.0 56.997259571806524 0.0 56.99766768051258 0.0 56.998075793601785 0.0 56.999708289791414 51979.08203125 57.001277538521485 0.0 57.0016856910619 0.0 57.00209384798611 0.0 64.17452777054011 0.0 64.17501534289589 0.0 64.17550292080821 0.0 64.17745328802462 48893.13671875 64.17934280131358 0.0 64.17983042923859 0.0 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309.7929982766222 0.0 309.7981695968986 0.0 323.2254897391996 0.0 323.23100101984045 0.0 323.2365124414407 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576657 PEPMASS=262.070605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Oxolinic Acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576657 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576657 SCANS=1959 49.50260641800626 0.0 49.502936739659035 0.0 49.50326706461806 0.0 51.07232320282788 0.0 51.072669359908176 0.0 51.07301552050771 0.0 51.07440019809929 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99.83420328923185 0.0 99.83798757608706 582951.3125 99.84166988466963 0.0 99.84261604379871 0.0 99.84356221637728 0.0 111.41180029185223 0.0 111.41291559453285 0.0 111.41403091396073 0.0 111.4184923591517 579799.8125 111.42294252904816 0.0 111.42405799921657 0.0 111.42517348613559 0.0 112.72029026830143 0.0 112.72142527683577 0.0 112.72256030251307 0.0 112.7271005766588 600938.625 112.73192048795688 0.0 112.73305566793638 0.0 112.7341908650623 0.0 118.05568012942875 0.0 118.05689666439308 0.0 118.05811321816155 0.0 118.0654129356809 3298397.0 118.07219285579463 0.0 118.07340965405209 0.0 118.07462647111912 0.0 130.0542138701293 0.0 130.05562051134015 0.0 130.05702717537181 0.0 130.06546763882733 4809967.5 130.07397086040172 0.0 130.07537782114937 0.0 130.07678480472484 0.0 133.01854099477126 0.0 133.01999600004802 0.0 133.02145102919772 0.0 133.0287265330596 1099057.875 133.03454652376786 0.0 133.03600179167628 0.0 133.0374570834634 0.0 142.05318339613063 0.0 142.0547891261528 0.0 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264.04460376273767 0.0 264.0486729723164 0.0 264.052742275962 0.0 264.0730902052937 1900165.875 264.09757021184356 0.0 264.1016406445172 0.0 264.10571117129535 0.0 283.8480308617272 0.0 283.85256633794745 0.0 283.8571019228737 0.0 283.8752453497095 703109.1875 283.8933905161206 0.0 283.8979270795581 0.0 283.9024637517365 0.0 287.8724251445896 0.0 287.87705741801904 0.0 287.88168980325895 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576658 PEPMASS=284.052599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Oxolinic Acid (known structural isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576658 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576658 SCANS=1939 49.50262051601395 0.0 49.502950837756636 0.0 49.50328116280556 0.0 51.00144974677532 0.0 51.00179518351006 0.0 51.002140623754286 0.0 51.00352241982697 1258.052001953125 51.004891818933636 0.0 51.00523729076537 0.0 51.00558276610706 0.0 52.41320800367485 0.0 52.41356788215984 0.0 52.4139277643513 0.0 52.41536733018279 1214.5858154296875 52.41679757550651 0.0 52.41715749105845 0.0 52.41751741031736 0.0 53.47634444662783 0.0 53.47671532999998 0.0 53.47708621723049 0.0 53.47856980473714 1208.404052734375 53.48000243450127 0.0 53.480373356459374 0.0 53.48074428227636 0.0 59.26012402261185 0.0 59.26055667465442 0.0 59.260989331435084 0.0 59.26272000594012 1359.2666015625 59.26434710809036 0.0 59.26477980751702 0.0 59.265212511682485 0.0 71.00853350024072 0.0 71.00910099386336 0.0 71.00966849428899 0.0 71.01250609846602 2342.830078125 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284.165853544022 11838.2763671875 284.1976574187815 2535.159912109375 284.2204575297863 0.0 284.22500193269235 0.0 284.2295464445899 0.0 302.03003696012456 0.0 302.035015123424 0.0 302.039993409802 0.0 302.0648866880126 2550.1298828125 302.084798338244 0.0 302.0897778556308 0.0 302.0947574961409 0.0 304.54967293821846 0.0 304.5547135258323 0.0 304.5597542385869 0.0 304.57991834109487 1649.2999267578125 304.60008444618506 0.0 304.6051262853922 0.0 304.61016824978145 0.0 313.1240976480428 0.0 313.1293526000346 0.0 313.1346076843129 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576660 PEPMASS=274.273665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576660 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576660 SCANS=2611 49.502573338600186 0.0 49.502903660266526 0.0 49.50323398523912 0.0 55.05244883051713 0.0 55.052836230720146 0.0 55.053223635012316 0.0 55.05516071781228 4678.66064453125 55.05670959534527 0.0 55.05709704053201 0.0 55.057484489808516 0.0 55.150590726858304 0.0 55.15097916345123 0.0 55.1513676041479 0.0 55.15292140797306 3436.98779296875 55.15465736697481 0.0 55.155045844607685 0.0 55.15543432634486 0.0 57.06607438219066 0.0 57.066483228095294 0.0 57.066892078393636 0.0 57.06730093308576 0.0 57.07057192880629 71078.578125 57.07275577416984 0.0 57.07316469477619 0.0 57.073573619777314 0.0 57.0739825491733 0.0 65.06918503959223 0.0 65.06968284332599 0.0 65.07018065277231 0.0 65.0721719476848 3611.657958984375 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274.35102132295214 0.0 274.3682610121991 5430.599609375 274.38556788248576 0.0 274.3898784649821 0.0 274.3941891490575 0.0 293.3553102300359 0.0 293.3600754734613 0.0 293.3648408329969 0.0 293.3839034323163 4057.957275390625 293.40296788970034 0.0 293.40773429439724 0.0 293.4125008152421 0.0 303.0229490176468 0.0 303.0279517525751 0.0 303.03295461139265 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576661 PEPMASS=220.117773 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)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=jzemlin LIBRARYQUALITY=1 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196.51113460772922 0.0 202.07376126710085 0.0 202.0764855970157 0.0 202.07920998202422 0.0 202.10645686258786 27230614.0 202.1365830531296 0.0 202.13930865057466 0.0 202.14203430314757 0.0 220.07951273830125 0.0 220.08260918597128 0.0 220.08570569899058 0.0 220.11667442379755 32967582.0 220.1507325789017 0.0 220.1538305300701 0.0 220.15692854663007 0.0 220.42670651544918 0.0 220.4298102936819 0.0 220.43291413747025 0.0 220.44533016821674 167015.625 220.45774724800089 0.0 220.4608516818729 0.0 220.46395618131902 0.0 247.46842497692427 0.0 247.47211708227056 0.0 247.47580927024373 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576662 PEPMASS=242.099568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Pantothenic acid (known structural isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576662 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576662 SCANS=471 49.50261664253599 0.0 49.50294696428706 0.0 49.50327728934438 0.0 51.582901882244784 0.0 51.58325324312105 0.0 51.58360460758728 0.0 51.585010101352815 4832.95263671875 51.586374027768585 0.0 51.58672542454668 0.0 51.587076824915236 0.0 56.30176031930931 0.0 56.30216098099499 0.0 56.302561646957514 0.0 56.30416435357718 5572.1767578125 56.30572990326036 0.0 56.30613060771715 0.0 56.30653131645139 0.0 60.52116198805084 0.0 60.52160852338779 0.0 60.52205506366664 0.0 60.52428783919188 10433.724609375 60.5264295483494 0.0 60.526876142993906 0.0 60.527322742581184 0.0 70.85839025104468 0.0 70.85895594571151 0.0 70.8595216471526 0.0 70.86178452066176 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160.06110291340104 0.0 160.06302345734412 0.0 160.06494403585356 0.0 160.07454744692518 12270.1552734375 160.08412313405321 0.0 160.08604409284735 0.0 160.0879650862178 0.0 164.05605023023094 0.0 164.0580431231925 0.0 164.06003605246744 0.0 164.07000124357376 26668.140625 164.08200564778838 0.0 164.0839990128927 0.0 164.08599241432188 0.0 171.04556620087652 0.0 171.04768779870165 0.0 171.0498094360003 0.0 171.0625400887904 26441.62109375 171.07324667804664 0.0 171.07536878910358 0.0 171.07749093964682 0.0 188.05512025825593 0.0 188.05756606746584 0.0 188.06001192439047 0.0 188.06979582926036 7783.38818359375 188.08210157993145 0.0 188.084547914071 0.0 188.08699429593887 0.0 194.06028304784718 0.0 194.06284693873354 0.0 194.06541088043053 0.0 194.07823135112196 10929.123046875 194.08851401337665 0.0 194.09107846325384 0.0 194.09364296395646 0.0 206.06036520738795 0.0 206.06317055143182 0.0 206.06597595276457 0.0 206.08000381881607 12704.759765625 206.09404372334134 0.0 206.0968497549547 0.0 206.0996558438756 0.0 224.04938475493142 0.0 224.05256536199576 0.0 224.05574603678824 0.0 224.05892677931075 0.0 224.06528846755364 6794.3720703125 224.09065303045512 288915.09375 224.1129835393732 0.0 224.1161655013656 0.0 224.11934753112462 0.0 242.0540397632116 0.0 242.057611364519 0.0 242.0611830448773 0.0 242.10047674684324 3173063.0 242.13625782375172 0.0 242.15055197865956 25867.763671875 242.16134079033552 0.0 242.1649147641842 0.0 242.16848881715376 0.0 242.1720629492466 0.0 251.84925282537435 0.0 251.85304340110721 0.0 251.85683406241827 0.0 251.8719975634959 7152.271484375 251.8871624340306 0.0 251.89095386566132 0.0 251.89474538289593 0.0 267.6705382832469 0.0 267.6746916003321 0.0 267.6788450140854 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576663 PEPMASS=258.074127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 2) [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576663 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576663 SCANS=420 49.50259779822263 0.0 49.50292812 0.0 49.50325844508361 0.0 54.166109400364284 0.0 54.16648748258208 0.0 54.16686556875839 0.0 54.16837795305005 1151.8892822265625 54.16982988505883 0.0 54.17020800686439 0.0 54.17058613262904 0.0 61.02620437522033 0.0 61.02665651162703 0.0 61.027108653058455 0.0 61.02891726903281 1395.1591796875 61.030627270652445 0.0 61.03107945730969 0.0 61.031531648992384 0.0 72.21368388769488 0.0 72.21426588962136 0.0 72.21484789858371 0.0 72.2171760047942 1141.35009765625 72.2194978937376 0.0 72.220079966028 0.0 72.22066204535541 0.0 72.93075820354713 0.0 72.93134889580492 0.0 72.93193959523904 0.0 72.9343024647409 1372.12451171875 72.93663705293126 0.0 72.93722781695739 0.0 72.93781858816098 0.0 76.14937519116687 0.0 76.15000541491663 0.0 76.15063564649009 0.0 76.1531566510236 1198.8511962890625 76.15556491551014 0.0 76.15619521750278 0.0 76.15682552732042 0.0 88.94152272615794 0.0 88.94231824840605 0.0 88.94311378132726 0.0 88.94629601974658 1258.1650390625 88.94947698510938 0.0 88.95027261409683 0.0 88.95106825375929 0.0 89.10482678763522 0.0 89.1056245018621 0.0 89.10642222680129 0.0 89.10961323368493 1491.436279296875 89.11357188694997 0.0 89.11436971902276 0.0 89.11516756180997 0.0 92.54363591813387 0.0 92.54448025429868 0.0 92.5453246020186 0.0 92.54954651395204 6585.88916015625 92.55287885209775 0.0 92.55372331538025 0.0 92.5545677902202 0.0 92.55541227661777 0.0 97.68791949834659 0.0 97.68883520619195 0.0 97.6897509269128 0.0 97.69341393855547 1396.4931640625 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147.08198634599157 0.0 147.08367809073218 0.0 147.08536986466058 0.0 164.94851507646382 0.0 164.95052425231918 0.0 164.95253346488408 0.0 164.9605706822568 4786.5068359375 164.9706788116479 0.0 164.97268839135717 0.0 164.97469800778583 0.0 165.03098217948127 0.0 165.03299286116064 0.0 165.0350035795862 0.0 165.0551127850804 104865.984375 165.07516413940255 11957.9404296875 165.0892452404941 5732.271484375 165.0993041117142 0.0 165.10131604326716 0.0 165.1033280115968 0.0 165.11338840492644 0.0 165.1154005939349 0.0 165.11741281972635 0.0 165.1254620907394 3369.3251953125 165.1335119503513 0.0 165.13552450722958 0.0 165.13753710089975 0.0 186.86467818049582 0.0 186.86710080415392 0.0 186.8695234749246 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576671 PEPMASS=182.080981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1/C=C/C(=O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576671 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576671 SCANS=261 49.50254456830664 0.0 49.502874889898315 0.0 49.50320521479624 0.0 57.04583461136508 0.0 57.046243241962415 0.0 57.046651876950385 0.0 57.04828646080981 51340.6328125 57.04985062439926 0.0 57.050259298905736 0.0 57.050667977803464 0.0 65.03583078503276 0.0 65.03632820611217 0.0 65.0368256328983 0.0 65.03931285243245 147250.65625 65.04219184607248 0.0 65.04268934134579 0.0 65.04318684232693 0.0 77.03486969397167 0.0 77.03551094255204 0.0 77.03615219913914 0.0 77.03935860218016 169439.875 77.04250709507153 0.0 77.04314843974139 0.0 77.04378979241956 0.0 83.62098632349641 0.0 83.62171154127483 0.0 83.62243676848759 0.0 83.62533777168515 60803.98828125 83.62812901057275 0.0 83.62885432270183 0.0 83.62957964426687 0.0 91.04474657819387 0.0 91.04557048540515 0.0 91.04639440380026 0.0 91.04721833337945 0.0 91.05463420290737 11866268.0 91.06290629798325 0.0 91.06373045128582 0.0 91.06455461577669 0.0 91.06537879145604 0.0 92.54442822404462 0.0 92.54527257128991 0.0 92.54611693009049 0.0 92.55033889743038 127567.515625 92.5545565522525 0.0 92.55540103817535 0.0 92.55624553565606 0.0 93.06418408847777 0.0 93.06503555886131 0.0 93.0658870409303 0.0 93.07099617875107 223481.078125 93.07523674006266 0.0 93.07608836237392 0.0 93.07693999637345 0.0 95.03542746320663 0.0 95.03630612960549 0.0 95.03718480819012 0.0 95.04069964439054 89903.3359375 95.04945122695891 5201080.5 95.05720679164449 0.0 95.05808576275459 0.0 95.05896474605605 0.0 103.04663163863083 0.0 103.04762372005843 0.0 103.04861581581285 0.0 103.05456869121815 656882.0625 103.06062478271683 0.0 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Perseitol (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@H]([C@H](C([C@@H]([C@H](CO)O)O)O)O)O)O INCHI=InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7?/m1/s1 INCHIAUX=OXQKEKGBFMQTML-RYRJNEICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576672 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576672 SCANS=209 49.502588582487064 0.0 49.50291890413651 0.0 49.50324922909219 0.0 53.03660238083706 0.0 53.03696869894576 0.0 53.03733502084963 0.0 53.03953303197412 3448.2744140625 53.04135499303367 0.0 53.04172136048355 0.0 53.04208773172926 0.0 54.15059060201819 0.0 54.15096852183748 0.0 54.15134644561304 0.0 54.152858180279 1206.8564453125 54.15450622984003 0.0 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213.14158756391242 0.0 237.36931578865 0.0 237.37278420675233 0.0 237.37625270087526 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576675 PEPMASS=122.096582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Phenylethylamine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)CCN 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576675 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576675 SCANS=465 49.50260512023325 0.0 49.502935441874406 0.0 49.50326576682181 0.0 51.021475017435336 0.0 51.02182065769262 0.0 51.02216630146214 0.0 51.02389457299509 206974.9375 51.02561813405093 0.0 51.02596381645827 0.0 51.02630950237843 0.0 51.5656725889067 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269.16367318181153 0.0 270.0789999064057 0.0 270.0832094047657 0.0 270.08741900154115 0.0 270.11267864909183 4420.22607421875 270.13376145695855 0.0 270.13797223495965 0.0 270.14218311141605 0.0 286.083540693418 0.0 286.0881298558487 0.0 286.0927191287046 0.0 286.1432084191912 509867.3125 286.18452778055655 0.0 286.1891193731588 0.0 286.19371107626415 0.0 286.1983028898761 0.0 313.1239812751897 0.0 313.1292362272448 0.0 313.1344913115863 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576687 PEPMASS=286.1433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Piperine (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576688 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576688 SCANS=1134 49.50258594827754 0.0 49.50291626993825 0.0 49.503246594905214 0.0 53.52754911438282 0.0 53.527920530621905 0.0 53.52829195072673 0.0 53.5297776698046 2349.756103515625 53.53125311951918 0.0 53.53162457441814 0.0 53.53199603318339 0.0 54.698535104953386 0.0 54.69891877546402 0.0 54.699302450011395 0.0 54.70083718856935 2868.805908203125 54.70233276560601 0.0 54.70271647648653 0.0 54.70310019140436 0.0 59.14562434332515 0.0 59.14605574209915 0.0 59.14648714559295 0.0 59.14821280676762 2655.751953125 59.14986541328039 0.0 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313.1243569789647 0.0 313.1296119306175 0.0 313.1348670145568 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576703 PEPMASS=285.099236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Psilocybin (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O INCHI=InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17) INCHIAUX=QVDSEJDULKLHCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576703 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576703 SCANS=198 49.50257679055638 0.0 49.50290711226452 0.0 49.503237437278905 0.0 55.371499572262366 0.0 55.371890345028085 0.0 55.372281121930484 0.0 55.373844270907966 13863.8056640625 55.37537801111442 0.0 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285.145193653506 0.0 285.1497602528517 0.0 285.1543269618992 0.0 313.12408279484 0.0 313.1293377462822 0.0 313.13459283001094 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576704 PEPMASS=307.081125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Psilocybin (known structural isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O INCHI=InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17) INCHIAUX=QVDSEJDULKLHCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576704 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576704 SCANS=315 49.502613046844836 0.0 49.50294336855413 0.0 49.50327369356967 0.0 51.28100678322605 0.0 51.281355064064 0.0 51.28170334845002 0.0 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152.03699983447345 0.0 152.04411182508426 514226.0 152.05122426769861 360198.03125 152.0707826894773 80892336.0 152.0885726771972 0.0 152.09568828687225 532141.5 152.10113444444056 0.0 152.1029135185217 0.0 152.10469262381662 0.0 152.10647176032603 0.0 170.0549121515829 0.0 170.05701534344934 0.0 170.05911857433333 0.0 170.0801530293509 18546136.0 170.1032954376612 0.0 170.10539952717556 0.0 170.10750365572974 0.0 191.91421080310633 0.0 191.91673228380557 0.0 191.91925381419793 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576706 PEPMASS=170.080992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Pyridoxine (known structural isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=NC=C(C(=C1O)CO)CO INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 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ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Quercetin (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576707 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576707 SCANS=1590 49.50249013572866 0.0 49.50282045743692 0.0 49.50315078245142 0.0 65.19681664223853 0.0 65.19731591130628 0.0 65.19781518610901 0.0 65.19981234267155 2616.48388671875 65.20179574543555 0.0 65.2022950718571 0.0 65.20279440401448 0.0 66.76580019006879 0.0 66.7663175897942 0.0 66.76683499553393 0.0 66.76890467863808 2534.538330078125 66.77095479845798 0.0 66.77147225833092 0.0 66.77198972421911 0.0 68.9936107272323 0.0 68.99415423838866 0.0 68.99469775596742 0.0 68.99795899631606 9050.8779296875 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646.4576140687983 0.0 646.4732026045887 0.0 646.4887917042348 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576719 PEPMASS=633.141922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Rutin (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576719 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NAME=Sakuranetin (known structural isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O INCHI=InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=DJOJDHGQRNZXQQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576720 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576720 SCANS=2123 49.5025834231034 0.0 49.502913744837024 0.0 49.5032440698769 0.0 55.05246004540025 0.0 55.05284744568218 0.0 55.05323485005325 0.0 55.05478450843011 1146.5638427734375 55.0564967525382 0.0 55.05688419371414 0.0 55.05727163897979 0.0 56.961954808403895 0.0 56.962362536046044 0.0 56.962770268065896 0.0 56.96562451478565 11211.01171875 56.96746592747003 0.0 56.96787371640566 0.0 56.96828150971987 0.0 56.96868930741272 0.0 59.013851866527254 0.0 59.01428182436305 0.0 59.01471178689765 0.0 59.016861670055015 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Sakuranetin (known structural isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O INCHI=InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=DJOJDHGQRNZXQQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576721 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576721 SCANS=3818 49.50260488974884 0.0 49.5029352114688 0.0 49.503265536495014 0.0 52.386943510498526 0.0 52.387303118524194 0.0 52.38766273025261 0.0 52.38910121419483 1434.46826171875 52.39053082521586 0.0 52.390890470271344 0.0 52.39125011903009 0.0 53.399281495560274 0.0 53.39965157753133 0.0 53.40002166334964 0.0 53.40150204509633 1374.328857421875 53.40293314550706 0.0 53.40330326595294 0.0 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TITLE=CCMSLIB00013576725 PEPMASS=709.266795 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=secoisolariciresinol diglucoside (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=C(C=CC(=C1)C[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O INCHI=InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1 INCHIAUX=SBVBJPHMDABKJV-PGCJWIIOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576725 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576725 SCANS=1464 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NAME=secoisolariciresinol diglucoside (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=C(C=CC(=C1)C[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O INCHI=InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1 INCHIAUX=SBVBJPHMDABKJV-PGCJWIIOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576726 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576726 SCANS=1471 49.50256584925962 0.0 49.50289617089146 0.0 49.50322649582955 0.0 55.315649345042836 0.0 55.316039526774674 0.0 55.31642971263484 0.0 55.31799049736004 158830.6875 55.31953620969853 0.0 55.31992643271633 0.0 55.32031665986305 0.0 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222.22196174191345 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576729 PEPMASS=215.031474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Selenomethionine (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[Se]CCC(C(=O)O)N INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=RJFAYQIBOAGBLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576729 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576729 SCANS=791 49.50249018748843 0.0 49.502820509285584 0.0 49.50315083438898 0.0 66.70067443909888 0.0 66.70119108190248 0.0 66.70170773070869 0.0 66.7037743859614 985.7990112304688 66.70580846768968 0.0 66.70632517052351 0.0 66.70684187936088 0.0 70.4035273582225 0.0 70.4040876145243 0.0 70.40464787751368 0.0 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0.0 202.01651801305366 0.0 202.01924118631229 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576733 PEPMASS=225.075467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)O 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) INCHIAUX=PCMORTLOPMLEFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576733 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576733 SCANS=1047 49.502576271117746 0.0 49.50290659286989 0.0 49.503236917928284 0.0 56.178161670789045 0.0 56.178561013843435 0.0 56.17896036115591 0.0 56.18055779298782 1191.752197265625 56.182048929396565 0.0 56.18244831503448 0.0 56.182847704931085 0.0 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PEPMASS=310.164703 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Sinapine (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC INCHI=InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 INCHIAUX=HUJXHFRXWWGYQH-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576736 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576736 SCANS=3200 49.50227262970626 0.0 49.50260295148523 0.0 49.502933276570445 0.0 91.0489622177622 0.0 91.04978618136188 0.0 91.05061015614643 0.0 91.05473019784914 2979.07177734375 91.05883731281679 0.0 91.05966141064815 0.0 91.06048551966681 0.0 92.54616938690212 0.0 92.54701375773696 0.0 92.54785814012753 0.0 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310.1916340207308 0.0 310.1968153252537 0.0 310.2019967595969 0.0 338.37595198622256 0.0 338.3818552666194 0.0 338.38775870149976 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576737 PEPMASS=310.16441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Sinapine (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC INCHI=InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 INCHIAUX=HUJXHFRXWWGYQH-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576737 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576737 SCANS=1143 49.502588642573336 0.0 49.50291896417021 0.0 49.50324928907333 0.0 52.1375343601423 0.0 52.13789140320046 0.0 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219.06423013064324 1252117.75 219.07894332501274 0.0 219.08201869486953 0.0 219.08509412948314 0.0 235.03105725338386 0.0 235.03447456162542 0.0 235.03789194439761 0.0 235.05839780629572 4940569.0 235.07982650879137 0.0 235.08324486065916 0.0 235.08666328708796 0.0 236.03644601392648 0.0 236.03988525268826 0.0 236.04332456661908 0.0 236.0674018690525 16057901.0 236.0913027099029 0.0 236.09474315163249 0.0 236.09818366856618 0.0 250.16703713746412 0.0 250.17078979892702 0.0 250.1745425448287 0.0 250.1895543728741 677691.25 250.20456491801355 0.0 250.20831842397845 0.0 250.2120720144075 0.0 250.9644912656986 0.0 250.96826188499656 0.0 250.97203258927254 0.0 250.99088738541158 907462.5625 251.00220117641618 0.0 251.005972645609 0.0 251.0210593724412 2417403.75 251.03614740931843 7801767.0 251.04746433248397 4945213.5 251.0928884230061 1025604544.0 251.13425282132562 7740407.5 251.14557637738935 8439976.0 251.16067564209072 2779380.25 251.17577626835106 1395958.75 251.18710256797232 0.0 251.19087820534418 0.0 251.20598160614534 1049021.0 251.221223136569 0.0 251.22499954019236 0.0 251.22877602896756 0.0 310.10852901095336 0.0 310.11370823608655 0.0 310.11888759097064 0.0 310.16550762442944 31483698.0 310.20695648007666 0.0 310.21213817121696 0.0 310.2173199921905 0.0 338.37571461428405 0.0 338.38161789142674 0.0 338.38752132305274 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576738 PEPMASS=183.085663 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=sorbitol (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576738 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183.1021207470811 0.0 183.10447056878408 0.0 183.10682043572137 0.0 207.06537403610852 0.0 207.0681999307358 0.0 207.0710258832122 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576740 PEPMASS=183.065053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC1=CC(=CC(=C1O)OC)C=O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576740 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576740 SCANS=1462 49.50260493109089 0.0 49.50293525273079 0.0 49.50326557767693 0.0 51.02182046274204 0.0 51.02216610651025 0.0 51.022511753790745 0.0 51.02389437803659 25988.171875 51.02561384711636 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449.4999323712328 0.0 449.50897071569995 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576753 PEPMASS=416.35168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576753 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576753 SCANS=2567 49.50257395232572 0.0 49.50290427394961 0.0 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0.0 416.5674028252988 0.0 416.5754662958483 0.0 416.5835300005264 0.0 449.49106228609895 0.0 449.500100361344 0.0 449.5091387091896 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576754 PEPMASS=1034.551528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Tomatine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1 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178.15046166238753 0.0 178.15271681259821 0.0 178.15497200562976 0.0 202.01384045502266 0.0 202.0165635737556 0.0 202.01928674754953 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576778 PEPMASS=178.035331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Sulforaphane (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CS(=O)CCCCN=C=S INCHI=InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 INCHIAUX=SUVMJBTUFCVSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576778 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576778 SCANS=1461 49.50261108160872 0.0 49.50294140333696 0.0 49.50327172837146 0.0 51.8254835031459 0.0 51.825837345495565 0.0 51.82619119146903 0.0 51.827606611602 12054.853515625 51.82915597892328 0.0 51.82950985751326 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178.01723102497365 0.0 178.01948365034258 0.0 178.02173631846847 0.0 178.0352532251808 358012.34375 178.05102489548182 0.0 178.05327816231892 0.0 178.05553147192924 0.0 202.01358443726892 0.0 202.01630755560595 0.0 202.019030729004 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576779 PEPMASS=195.061833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMaa.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Sulforaphane (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CS(=O)CCCCN=C=S INCHI=InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 INCHIAUX=SUVMJBTUFCVSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576779 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576779 SCANS=1417 49.50263069039418 0.0 49.502961012069875 0.0 49.50329133705181 0.0 55.05056939962419 0.0 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167.0785850745759 34370.4921875 167.08677813359986 25816.462890625 167.0929233567159 0.0 167.09497183975859 0.0 167.09702036047145 0.0 191.91418806886037 0.0 191.9167095497748 0.0 191.9192310803823 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576784 PEPMASS=184.082834 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=3-Methylxanthine (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN1C2=C(C(=O)NC1=O)NC=N2 INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576784 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576784 SCANS=277 49.50247064773194 0.0 49.502800969536544 0.0 49.50313129464738 0.0 69.04148402085406 0.0 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=4-mercapto-4-methyl-2-pentanone (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)(C)S INCHI=InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 INCHIAUX=QRNZMFDCKKEPSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576788 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576788 SCANS=1283 49.50262699215438 0.0 49.502957313978506 0.0 49.50328763910888 0.0 55.0521177387185 0.0 55.05250513501749 0.0 55.05289253540556 0.0 55.055217023608 6319.35693359375 55.057080184268706 0.0 55.05746763373029 0.0 55.0578550872817 0.0 55.05824254492301 0.0 60.041790834391875 0.0 60.04223207486713 0.0 60.0426733202063 0.0 60.04487961986341 1995.84521484375 60.047492735696345 0.0 60.0479340394081 0.0 60.04837534798469 0.0 63.96492438873544 0.0 63.96540957422948 0.0 63.965894765243824 0.0 63.967835584505906 928.6600952148438 63.969637450179334 0.0 63.97012269088017 0.0 63.970607937102145 0.0 79.725437729834 0.0 79.72611286488473 0.0 79.72678800851124 0.0 79.729488668778 1050.6798095703125 79.73217974419258 0.0 79.73285496500766 0.0 79.73353019439999 0.0 80.82636146149721 0.0 80.82705062909638 0.0 80.82773980550982 0.0 80.83118581979623 1028.4122314453125 80.83393189761428 0.0 80.83462116217862 0.0 80.83531043555888 0.0 82.06152654593916 0.0 82.0622315712664 0.0 82.06293660567935 0.0 82.06575683419149 1074.9158935546875 82.068566218423 0.0 82.06927133461446 0.0 82.06997645989317 0.0 83.30647038701002 0.0 83.30719151683216 0.0 83.30791265601778 0.0 83.31079730639837 1018.1400146484375 83.31366908945387 0.0 83.31439031291816 0.0 83.31511154574756 0.0 84.07248710656928 0.0 84.07321820568806 0.0 84.07394931434331 0.0 84.0746804325352 0.0 84.08126092543864 77258.3515625 84.08783233132353 0.0 84.08856363074318 0.0 84.08929493970278 0.0 85.9002414058365 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150.14016901262025 0.0 150.14191379418602 0.0 171.71156808459511 0.0 171.71370208606487 0.0 171.7158361273161 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576789 PEPMASS=192.051025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Aconitic acid (known structural isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(C(=CC(=O)O)C(=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) INCHIAUX=GTZCVFVGUGFEME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576789 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576789 SCANS=1611 49.50262454082185 0.0 49.50295486261852 0.0 49.503285187721445 0.0 51.46260473272364 0.0 51.46295486517051 0.0 51.46330500119061 0.0 51.46470558100439 973.41455078125 51.46599840582252 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175.01513077481573 0.0 192.02284946944735 0.0 192.0253730888299 0.0 192.0278967579617 0.0 192.05061201908256 127059.671875 192.07322343592065 0.0 192.07574805053773 0.0 192.07827271493025 0.0 192.11867411574173 0.0 192.12119962651738 0.0 192.12372518709208 0.0 192.13887959639288 4595.47119140625 192.15161615757432 0.0 192.15414231583944 0.0 192.15666852392056 0.0 192.15919478181905 0.0 192.1617210895362 0.0 192.17435337544785 2417.66064453125 192.18698690702266 0.0 192.1895137628316 0.0 192.19204066847496 0.0 217.1671429931203 0.0 217.17017818124037 0.0 217.17321343299164 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576790 PEPMASS=459.212119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Advantame (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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1699.91796875 109.10183256900253 104200.40625 109.1125979727975 0.0 109.11367893003707 0.0 109.11475990333983 0.0 115.8709282098415 0.0 115.87211113604747 0.0 115.87329408036811 0.0 115.87802603880489 1066.3240966796875 115.8827582871061 0.0 115.8839413944755 0.0 115.88512451996326 0.0 131.3097800580995 0.0 131.31120711437825 0.0 131.3126341939205 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576803 PEPMASS=118.086477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=betaine (known structural isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)CC(=O)[O-] INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576803 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576803 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58.0619866608343 0.0 58.062825860199666 319996.6875 58.06614701855403 8652699.0 58.07039618388725 0.0 58.07081587227706 0.0 58.07123556521664 0.0 59.06850404575821 0.0 59.06893460077887 0.0 59.06936516050702 0.0 59.06979572494275 0.0 59.07367101671636 11099103.0 59.07834268899195 0.0 59.07877335230254 0.0 59.07920402032221 0.0 63.56985386241465 0.0 63.57033455995322 0.0 63.57081526294411 0.0 63.57273812943257 94270.3203125 63.57465911533845 0.0 63.57513986740397 0.0 63.57562062492264 0.0 63.792999355607364 0.0 63.79348258641717 0.0 63.79396582271764 0.0 63.795898822827894 99344.9375 63.797783227886995 0.0 63.798266513607246 0.0 63.79874980481899 0.0 69.31155532778786 0.0 69.31210260033636 0.0 69.31264987936657 0.0 69.31483906030681 126282.3359375 69.31702244247325 0.0 69.31756977984364 0.0 69.31811712369678 0.0 72.07361793147507 0.0 72.07419824082929 0.0 72.07477855719213 0.0 72.0753588805637 0.0 72.08174290025923 64755420.0 72.08752871616875 0.0 72.08985066860569 520574.53125 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=betaine (known structural isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)CC(=O)[O-] INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576804 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576804 SCANS=160 49.5025954757505 0.0 49.502925797568686 0.0 49.50325612269312 0.0 55.12265965581322 0.0 55.123047797267624 0.0 55.1234359428216 0.0 55.12498856603442 4458.7177734375 55.12652273526284 0.0 55.1269109177156 0.0 55.1272991042685 0.0 57.22198924828097 0.0 57.22239977294746 0.0 57.222810302031746 0.0 57.22445246254798 5514.50048828125 57.22644643310771 0.0 57.22685700637333 0.0 57.22726758405743 0.0 63.890755497016315 0.0 63.891239838881 0.0 63.89172418625318 0.0 63.89366163081868 5254.72119140625 63.89576916643526 0.0 63.89625356337878 0.0 63.89673796583064 0.0 69.02973424128334 0.0 69.03027817671618 0.0 69.0308221185781 0.0 69.03408590476606 26688.99609375 69.0372663243802 0.0 69.03781034982943 0.0 69.03835438170915 0.0 74.09051655161636 0.0 74.09112138752207 0.0 74.09172623083413 0.0 74.09233108155262 0.0 74.09717015394713 507167.53125 74.1006233231057 4379.0029296875 74.1018332481781 6685.806640625 74.10357795772521 0.0 74.10418295659801 0.0 74.10478796287983 0.0 82.0587050798848 0.0 82.05941006885804 0.0 82.06011506691638 0.0 82.06364019348992 10652.55859375 82.06712163325932 0.0 82.06782673126398 0.0 82.06853183835561 0.0 87.03565434105036 0.0 87.03642443059252 0.0 87.03719453035526 0.0 87.0402750316154 6182.755859375 87.04432997104433 62026.16796875 87.04869866221317 0.0 87.04946892552947 0.0 87.0502391990694 0.0 87.05100948283314 0.0 92.54364736147376 0.0 92.5444916977429 0.0 92.54533604556713 0.0 92.54871355241933 6966.52685546875 92.55204901317325 0.0 92.5528934650029 0.0 92.55373792838976 0.0 97.32814524009171 0.0 97.3290558938457 0.0 97.32996656038048 0.0 97.33360935433227 5482.1708984375 97.33723103074755 0.0 97.3381418123202 0.0 97.33905260667602 0.0 99.74538516465742 0.0 99.74632995374996 0.0 99.74727475626602 0.0 99.75105410057063 4944.9755859375 99.75482966936217 0.0 99.7557745927014 0.0 99.75671952946668 0.0 100.19757407424592 0.0 100.198525295337 0.0 100.19947652997361 0.0 100.20328160398023 5792.3662109375 100.20708166192506 0.0 100.20803301848282 0.0 100.20898438858865 0.0 100.78897571431774 0.0 100.78993536951285 0.0 100.79089503841384 0.0 100.79473385108189 5520.43701171875 100.79847847087922 0.0 100.7994382631449 0.0 100.80039806911908 0.0 105.04664788421904 0.0 105.0476689868461 0.0 105.04869010436153 0.0 105.05481712212512 41783.6953125 105.06093979942017 0.0 105.06196111051023 0.0 105.06298243649265 0.0 112.04017615737287 0.0 112.04130090875127 0.0 112.04242567706638 0.0 112.04804977270442 13495.240234375 112.05365633323441 0.0 112.05478128787576 0.0 112.05590625945788 0.0 114.07513180512214 0.0 114.07628733814587 0.0 114.07744288872715 0.0 114.08090964581969 9752.7255859375 114.08905848733329 157492.890625 114.09701968047187 0.0 114.09817554714958 0.0 114.09933143139158 0.0 122.03518973716857 0.0 122.03646830461011 0.0 122.03774689214501 0.0 122.04286144322639 6005.08154296875 122.04796730249495 0.0 122.04924607088881 0.0 122.05052485938023 0.0 123.05542961776254 0.0 123.05672425235616 0.0 123.05801890738049 0.0 123.06578726659546 14999.4775390625 123.07211158822908 0.0 123.07340648845548 0.0 123.07470140911818 0.0 140.035680269451 0.0 140.03725191408074 0.0 140.03882358516864 0.0 140.04039528271534 0.0 140.04511053411397 16030.251953125 140.0513720232372 0.0 140.06866448048322 2004156.25 140.0843876754974 0.0 140.08596014060706 0.0 140.0875326321933 0.0 140.08910515025676 0.0 161.61247030615792 0.0 161.61441884130468 0.0 161.61636741169113 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576805 PEPMASS=133.064837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Cinnamaldehyde (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)/C=C/C=O INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576805 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576805 SCANS=3774 49.50260081747578 0.0 49.50293113931885 0.0 49.503261464468146 0.0 54.939533043029385 0.0 54.93991925186753 0.0 54.94030546477806 0.0 54.94185035714515 824.2562255859375 54.94349932315024 0.0 54.943885572714784 0.0 54.94427182635228 0.0 55.015411877810216 0.0 55.01579888593056 0.0 55.01618589813452 0.0 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[M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576809 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576809 SCANS=1065 49.50258168148817 0.0 49.502912003210064 0.0 49.50324232823821 0.0 55.050521166784456 0.0 55.050908546607786 0.0 55.05129593051998 0.0 55.05284550705842 1311.1640625 55.055185881449425 46360.26953125 55.05788204024421 2724.792236328125 55.05902699115626 0.0 55.05941446094767 0.0 55.05980193482921 0.0 57.03196638802261 0.0 57.03237486953696 0.0 57.032783355439804 0.0 57.03441734293738 1245.865478515625 57.03604158591294 0.0 57.036450111315055 0.0 57.036858641106306 0.0 58.14432691807323 0.0 58.144747408327625 0.0 58.145167903143374 0.0 58.14684992802122 1142.8125 58.1485757519465 0.0 58.14899628781739 0.0 58.14941682825029 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SMILES=C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 INCHIAUX=VEVZSMAEJFVWIL-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576810 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576810 SCANS=1974 49.50256030501523 0.0 49.502890626818896 0.0 49.50322095192881 0.0 58.863240255140475 0.0 58.86366856800934 0.0 58.864096885553046 0.0 58.86581020247768 1141.60595703125 58.86751090778737 0.0 58.86793926740774 0.0 58.868367631703634 0.0 60.301187827295884 0.0 60.3016319302964 0.0 60.30207603820296 0.0 60.303852518891 1221.49365234375 60.30562434632241 0.0 60.306068498386544 0.0 60.30651265535743 0.0 60.837656972605075 0.0 60.83810701521866 0.0 60.83855706282596 0.0 60.840357303193834 1153.0550537109375 60.842555583202774 0.0 60.84300568075132 0.0 60.84345578329438 0.0 66.74719724958173 0.0 66.74771443300257 0.0 66.7482316224344 0.0 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SMILES=CCCCCCCC1CCCC(=O)O1 INCHI=InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 INCHIAUX=QRPLZGZHJABGRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576812 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576812 SCANS=1849 49.502580937723465 0.0 49.50291125955701 0.0 49.5032415846968 0.0 57.031577188266475 0.0 57.031985665530456 0.0 57.03239414718288 0.0 57.03443662127364 1389.9136962890625 57.03605747356497 0.0 57.036465999105175 0.0 57.0368745290345 0.0 58.5288842868683 0.0 58.529308955533054 0.0 58.52973362881969 0.0 58.53143236818646 1067.70849609375 58.533098247264974 0.0 58.533522962151615 0.0 58.533947681660806 0.0 62.26226602846842 0.0 62.262731970955436 0.0 62.26319791867279 0.0 62.265061761847015 1226.3575439453125 62.26688562909457 0.0 62.26735162388838 0.0 62.2678176239133 0.0 66.80309335821796 0.0 66.80361119141017 0.0 66.80412903062343 0.0 66.80620044768885 1075.8133544921875 66.80825198795463 0.0 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0.0 139.538752435859 0.0 139.54031572224744 0.0 146.02519979993264 0.0 146.0268733466925 0.0 146.02854692222218 0.0 146.0352415120532 33974.640625 146.04193651405927 21411.1953125 146.05030589557612 74528.0546875 146.06024381699692 4564668.0 146.07709273429043 0.0 146.08379066276788 23921.76171875 146.09216365751774 14441.60546875 146.09718783811738 0.0 146.09886262257825 0.0 146.1005374358374 0.0 166.66138276995846 0.0 166.66342332462813 0.0 166.66546391677372 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576815 PEPMASS=119.089752 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Dipropyl trisulfide (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCSCCC INCHI=InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3 INCHIAUX=ZERULLAPCVRMCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin 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139.09277930633195 0.0 139.09433510417378 0.0 139.10055855657774 1188.379150390625 139.10678242666836 0.0 139.10833845945893 0.0 139.10989451835786 0.0 141.4098925470843 0.0 141.4114873826624 0.0 141.41308224522047 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576818 PEPMASS=220.05788 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=DOPA (known structural isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=C(C=C1CC(C(=O)O)N)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) INCHIAUX=WTDRDQBEARUVNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576818 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576818 SCANS=229 49.50236864006718 0.0 49.502698961917176 0.0 49.50302928707341 0.0 81.37495713280765 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154.07527028112165 0.0 154.07708410522068 0.0 154.08433972191773 1443.0916748046875 154.0963270819327 6627.28955078125 154.10429501367406 0.0 154.1061093503331 0.0 154.10792371903355 0.0 154.11155255256165 0.0 154.11336701739089 0.0 154.1151815142645 0.0 154.12243982221844 1219.4581298828125 154.1296984943977 0.0 154.13151327970516 0.0 154.1333280970646 0.0 154.14240266466794 3029.69580078125 154.15150105423172 0.0 154.15331622421272 0.0 154.15513142625477 0.0 162.876738571755 0.0 162.8787100142727 0.0 162.8806814925836 0.0 162.8885677637761 1032.6619873046875 162.89656924655267 0.0 162.89854104704102 0.0 162.90051288333126 0.0 173.84180623925397 0.0 173.8439800728006 0.0 173.84615394712185 0.0 173.85484985217343 1066.5328369140625 173.86354640970046 0.0 173.86572065103914 0.0 173.86789493316266 0.0 176.76275730103345 0.0 176.7649861522212 0.0 176.76721504556534 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576820 PEPMASS=193.070618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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217.16710727421642 0.0 217.1701424626106 0.0 217.17317771463595 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576821 PEPMASS=215.052472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=D-quinic acid (known structural isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576821 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576821 SCANS=490 49.50263503147247 0.0 49.5029653533244 0.0 49.50329567848258 0.0 51.2117921614208 0.0 51.21213973730186 0.0 51.21248731672141 0.0 51.213877669785475 932.3038330078125 51.21514507818343 0.0 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215.1089778917573 0.0 215.12393921972324 2751.632568359375 215.13853827017903 0.0 215.14153103529253 0.0 215.14452386285413 0.0 215.9879891725012 0.0 215.99099967997532 0.0 215.99401025039163 0.0 216.0120749947738 7525.3466796875 216.0304863579062 0.0 216.03349774673066 0.0 216.0365091985219 0.0 219.8444521510968 0.0 219.84754363887774 0.0 219.85063519186843 0.0 219.86300205596513 1228.3709716796875 219.87542374051603 0.0 219.87851588047673 0.0 219.8816080856655 0.0 229.6879619912783 0.0 229.691263416548 0.0 229.69456491299766 0.0 229.70777161063683 1168.990966796875 229.72097944731902 0.0 229.72428158448042 0.0 229.72758379284224 0.0 237.36957482567496 0.0 237.37304324590343 0.0 237.37651174215256 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576822 PEPMASS=210.097079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=D-quinic acid (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576822 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576822 SCANS=484 49.502600581236734 0.0 49.50293090308274 0.0 49.503261228235 0.0 55.016468718903674 0.0 55.01685573927851 0.0 55.017242763737144 0.0 55.018790902410785 1317.9022216796875 55.0206961690174 0.0 55.021083234317146 0.0 55.02147030370132 0.0 58.417359863107926 0.0 58.41778331855722 0.0 58.418206778610816 0.0 58.419900664869395 1194.74658203125 58.42158906911354 0.0 58.42201257060873 0.0 58.42243607670888 0.0 59.046992170593775 0.0 59.047422490583926 0.0 59.04785281527814 0.0 59.050004509312764 1842.83056640625 59.05172110267636 0.0 59.05215147441511 0.0 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92.55487728166166 0.0 92.55572176823469 0.0 101.0151982226927 0.0 101.0161611060409 0.0 101.01712400315647 0.0 101.02386466847447 15137.2333984375 101.02826934070839 0.0 101.02923241682393 0.0 101.03019550671051 0.0 101.03115861036845 0.0 111.31378517782025 0.0 111.31489900870469 0.0 111.31601285630694 0.0 111.3204684139007 1027.1658935546875 111.32489141687027 0.0 111.32600541494783 0.0 111.32711942974656 0.0 115.03093862456736 0.0 115.03210871084283 0.0 115.03327881497131 0.0 115.03912960342119 3970.866943359375 115.04496274090637 0.0 115.04613304144165 0.0 115.04730335983429 0.0 117.08338831819657 0.0 117.08458985989216 0.0 117.08579142008354 0.0 117.09059784581417 1430.92919921875 117.09663243663515 0.0 117.097834181805 0.0 117.0990359454748 0.0 133.0347919924096 0.0 133.0362472611693 0.0 133.03770255380775 0.0 133.04934575461328 48036.49609375 133.0593667708912 0.0 133.0608224456608 0.0 133.06227814431801 0.0 142.10305642479247 0.0 142.10466300004776 0.0 142.10626960254817 0.0 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0.0 176.9970452681388 0.0 186.9472672464359 0.0 186.94969147429023 0.0 186.95211574929866 0.0 186.96423783169547 5290.08203125 186.97886189686344 0.0 186.98128673781673 0.0 186.98371162594003 0.0 210.05626133262973 0.0 210.0591486722275 0.0 210.06203607135762 0.0 210.07936171640802 4360.5068359375 210.09380123964084 0.0 210.09668935328614 0.0 210.11113081484905 2282.02490234375 210.1313512707671 1259.06787109375 210.1429071801009 0.0 210.1457963063797 0.0 210.14868549223996 0.0 232.31833607599182 0.0 232.32169437716163 0.0 232.3250527511511 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576823 PEPMASS=123.065369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Erythritol (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@H]([C@H](CO)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576823 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576823 SCANS=208 49.502640783535696 0.0 49.50297110535706 0.0 49.50330143048468 0.0 50.04078641905578 0.0 50.04112214186837 0.0 50.041457868059474 0.0 50.042800806610025 768.3971557617188 50.04414143299179 0.0 50.04447718959163 0.0 50.044812949570435 0.0 50.308753795101836 0.0 50.3090922182094 0.0 50.30943064473177 0.0 50.31078438497017 823.9847412109375 50.3121025105437 0.0 50.312440967801344 0.0 50.31277942847425 0.0 54.35261067488995 0.0 54.35299071144868 0.0 54.353370751993246 0.0 54.354890954030964 931.7666015625 54.3563956210956 0.0 54.35677569751519 0.0 54.35715577792117 0.0 56.121111690284096 0.0 56.12151042513942 0.0 56.12190916424417 0.0 56.12350416315874 910.5841064453125 56.12509180026864 0.0 56.12549057762102 0.0 56.12588935922345 0.0 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SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Erythritol (known structural isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@H]([C@H](CO)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576824 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576824 SCANS=223 49.50256468013494 0.0 49.50289500197862 0.0 49.50322532712856 0.0 59.04699175685638 0.0 59.04742207684351 0.0 59.047852401534705 0.0 59.049573747341626 1456.217041015625 59.051708076236956 0.0 59.05213844797269 0.0 59.05256882441325 0.0 61.025764495785964 0.0 61.0262166272588 0.0 61.02666876375628 0.0 61.02892952161597 2764.158447265625 61.03157201106539 0.0 61.03202420786442 0.0 61.03247640968905 0.0 69.02789248682548 0.0 69.02843640301367 0.0 69.02898032563066 0.0 69.03061213205527 1366.727783203125 69.03401720953033 16879.5546875 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END IONS BEGIN IONS TITLE=CCMSLIB00013576825 PEPMASS=181.071915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=fructose (known structural isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 INCHIAUX=LKDRXBCSQODPBY-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576825 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576825 SCANS=671 49.502571286266345 0.0 49.50290160810552 0.0 49.50323193325093 0.0 58.22137265235771 0.0 58.221793978588956 0.0 58.222215309393654 0.0 58.22390067834825 1150.1695556640625 58.22553965243447 0.0 58.22596102440317 0.0 58.22638240094598 0.0 63.48873157861097 0.0 63.489211356166656 0.0 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181.1368114060516 0.0 181.13912350602234 0.0 207.06500474329133 0.0 207.0678306397428 0.0 207.07065659404347 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576827 PEPMASS=171.137804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Gamma-Decalactone (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC1CCC(=O)O1 INCHI=InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3 INCHIAUX=IFYYFLINQYPWGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576827 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576827 SCANS=1852 49.502589284252686 0.0 49.50291960602543 0.0 49.503249931104435 0.0 55.05207916769224 0.0 55.05246656393098 0.0 55.052853964258794 0.0 55.0551784520997 17889.70703125 55.05709818038111 0.0 55.057485629782434 0.0 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=gluconic acid (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576846 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576846 SCANS=213 49.50261097190436 0.0 49.50294129370321 0.0 49.5032716188083 0.0 53.03735900901055 0.0 53.03772533487532 0.0 53.03809166453536 0.0 53.0395570211292 1089.4014892578125 53.041013059043635 0.0 53.04137942286343 0.0 53.041745790479006 0.0 54.100764801291454 0.0 54.101142199539105 0.0 54.101519601735724 0.0 54.103029250013165 1072.0704345703125 54.10451301742208 0.0 54.104890455162035 0.0 54.10526789685153 0.0 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USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576847 SCANS=190 49.502584749580926 0.0 49.50291507129455 0.0 49.50324539631442 0.0 54.56221443568055 0.0 54.562596672766084 0.0 54.562978913868236 0.0 54.56450791844439 1244.1619873046875 54.56604224099831 0.0 54.566424518252745 0.0 54.56680679952438 0.0 55.01529489502145 0.0 55.01568190299014 0.0 55.01606891504246 0.0 55.01877811375492 20825.826171875 55.021125331615316 0.0 55.02151240084437 0.0 55.021899474157905 0.0 57.02997454409569 0.0 57.03038300365827 0.0 57.03079146760904 0.0 57.03446784064442 58980.78515625 57.03727553619266 3350.3544921875 57.03807529568304 0.0 57.03848384302117 0.0 57.038892394748736 0.0 57.0393009508658 0.0 58.998373079260496 0.0 58.9988028679591 0.0 58.99923266135404 0.0 59.000951881898516 1414.4107666015625 59.00280882523281 0.0 59.003238660897836 0.0 59.00366850125989 0.0 59.046676269165594 0.0 59.04710658427927 0.0 59.04753690409696 0.0 59.05011892179101 7399.14453125 59.052122630778356 0.0 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INCHIAUX=FXHGMKSSBGDXIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576851 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576851 SCANS=3137 49.5025707312363 0.0 49.502901053062466 0.0 49.50323137819488 0.0 58.06285704831011 0.0 58.06327665504109 0.0 58.06369626632066 0.0 58.06579439094944 2277.88232421875 58.067875171660845 0.0 58.0682948329791 0.0 58.06871449884672 0.0 60.04179120640228 0.0 60.042232446880256 0.0 60.04267369222216 0.0 60.044879991892934 4399.46240234375 60.04750232835963 0.0 60.04794363207411 0.0 60.048384940653435 0.0 62.92020966403873 0.0 62.92068301165006 0.0 62.92115636460284 0.0 62.923049829830084 861.2584838867188 62.924898149099924 0.0 62.925371550129384 0.0 62.92584495650111 0.0 68.0463927401316 0.0 68.04692509682185 0.0 68.04745745975936 0.0 68.05011936815922 1390.8887939453125 68.05238110121518 0.0 68.05291352663066 0.0 68.05344595829446 0.0 72.07670744713357 0.0 72.07728779184399 0.0 72.07786814356359 0.0 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127.66555396014418 0.0 132.0548620375527 0.0 132.05630125946826 0.0 132.0577405049121 0.0 132.06493708507426 4560.0595703125 132.07357343452554 0.0 132.07501296234932 0.0 132.07645251370815 0.0 132.09084932183387 0.0 132.0922891321115 0.0 132.09372896593027 0.0 132.10236846323596 4440.1357421875 132.109580223436 0.0 132.11102033978867 0.0 132.11246047968916 0.0 132.12254211837492 0.0 132.1239824466765 0.0 132.12542279853056 0.0 132.13838702516188 124684.890625 132.15135315995747 0.0 132.1527939594056 0.0 132.1542347824165 0.0 156.56086894212785 0.0 156.56272683392038 0.0 156.56458475878392 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576852 PEPMASS=180.065484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Hippuric acid (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC=C(C=C1)C(=O)NCC(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576852 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576852 SCANS=895 49.50258288418353 0.0 49.50291320602602 0.0 49.50324353117477 0.0 56.96301740414181 0.0 56.96342514505163 0.0 56.96383289033934 0.0 56.96546391527031 1303.5887451171875 56.96744587419627 0.0 56.96785366326632 0.0 56.96826145671493 0.0 63.4158698643457 0.0 63.41634881622196 0.0 63.41682777352416 0.0 63.418743656993996 1051.6153564453125 63.42040261380338 0.0 63.42088161994273 0.0 63.42136063150883 0.0 92.54534283233436 0.0 92.54618719177604 0.0 92.54703156277328 0.0 92.55125359109967 1737.1329345703125 92.55543796958197 0.0 92.55628246770388 0.0 92.55712697738386 0.0 95.04251333037622 0.0 95.0433920949346 0.0 95.04427087168054 0.0 95.04954378810747 7965.7099609375 95.054801755857 0.0 95.05568069106168 0.0 95.05655963845707 0.0 98.588753883936 0.0 98.58968228725283 0.0 98.59061070368367 0.0 98.59432450055212 1026.95458984375 98.59799560391107 0.0 98.59892413837913 0.0 98.5998526859637 0.0 105.02120382026578 0.0 105.02222455085376 0.0 105.02324529632284 0.0 105.03345356953774 149296.359375 105.04444887077906 0.0 105.04546994370548 0.0 105.0464910315197 0.0 130.1331830729932 0.0 130.13459099374103 0.0 130.13599893733738 0.0 130.141630940218 1125.8748779296875 130.14863658156943 0.0 130.15004475367832 0.0 130.15145294864115 0.0 134.08714857913978 0.0 134.08862115244338 0.0 134.09009375000505 0.0 134.09598438284337 1445.8509521484375 134.10184062920018 0.0 134.10331344510868 0.0 134.10478628528062 0.0 138.02549327925422 0.0 138.02703120444542 0.0 138.02856915534065 0.0 138.03472121597326 1390.7877197265625 138.0409624998845 0.0 138.04250068214174 0.0 138.04403889010868 0.0 157.75486988681925 0.0 157.7567490721368 0.0 157.7586282910318 0.0 157.76614550240203 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Hydroxyproline (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H](CN[C@@H]1C(=O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576853 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576853 SCANS=156 49.5026188476424 0.0 49.50294916937368 0.0 49.503279494411196 0.0 50.996612280998114 0.0 50.99695766859311 0.0 50.997303059696925 0.0 50.99868465920136 72486.28125 51.000047457023776 0.0 51.00039287970912 0.0 51.000738305903745 0.0 58.06246424555872 0.0 58.062883847620654 0.0 58.06330345423109 0.0 58.06582118941612 495450.8125 58.06787592837767 52529.45703125 58.069533211361374 0.0 58.069952890756916 0.0 58.070372574702084 0.0 60.49035963128712 0.0 60.490805825782616 0.0 60.491252025214976 0.0 60.49303687231455 78237.171875 60.494771717178644 0.0 60.49521796104607 0.0 60.49566420985111 0.0 66.16709981734765 0.0 66.16761027324766 0.0 66.16812073505463 0.0 66.17016264135381 70912.953125 66.17218311447562 0.0 66.17269362944926 0.0 66.17320415033076 0.0 68.04370655819586 0.0 68.04423888349835 0.0 68.0447712150476 0.0 68.05009487413398 15214085.0 68.05594756415044 0.0 68.05648003315335 0.0 68.05701250840526 0.0 69.0670470335146 0.0 69.06759141264877 0.0 69.06813579821903 0.0 69.07085782261504 103783.8671875 69.07288576709549 0.0 69.0734302170321 0.0 69.07397467340591 0.0 86.04537205054652 0.0 86.04612903461889 0.0 86.04688602868053 0.0 86.04991410482378 532991.5 86.0529104883556 0.0 86.06048177770808 68784960.0 86.06808561772976 0.0 86.06884290155783 0.0 86.06960019538047 0.0 86.07035749919788 0.0 86.07944592466194 0.0 86.08020335842721 0.0 86.08096080218971 0.0 86.08399067721541 93567.5859375 86.08696076169603 0.0 86.08771829544143 0.0 86.08847583918582 0.0 86.08999095667222 0.0 86.0907485304146 0.0 86.09150611415667 0.0 86.09680948035708 1467620.75 86.10211622615573 0.0 86.10287395991419 0.0 86.10363170367513 0.0 92.54531167302258 0.0 92.54615603218 0.0 92.5470004028929 0.0 92.55122242979772 163934.515625 92.55523943038014 0.0 92.55608392821772 0.0 92.55692843761334 0.0 114.04504878714553 0.0 114.04620386349433 0.0 114.0473589573914 0.0 114.0554451060527 2743629.0 114.06454425379623 0.0 114.06569962851418 0.0 114.06685502078648 0.0 132.03611654152692 0.0 132.03755545720745 0.0 132.03899439640963 0.0 132.040433359134 0.0 132.0447503884452 431536.34375 132.04906759420055 317457.53125 132.06486907897195 50197300.0 132.08217318557806 279163.40625 132.08649222493992 337651.09375 132.0908113732425 0.0 132.09225118310653 0.0 132.09369101651163 0.0 132.1023305113353 146798.9375 132.1095307378307 0.0 132.11097085376963 0.0 132.1124109932564 0.0 156.56081243194743 0.0 156.5626703232062 0.0 156.564528247536 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576854 PEPMASS=132.065628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Hydroxyproline (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1[C@H](CN[C@@H]1C(=O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576854 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576854 SCANS=3462 49.50255469986179 0.0 49.50288502169749 0.0 49.50321534683942 0.0 60.041792936335156 0.0 60.04223417682586 0.0 60.04267542218047 0.0 60.04488172191481 2184.477783203125 60.04763157764764 0.0 60.04807288137484 0.0 60.04851418996689 0.0 68.04497041868484 0.0 68.04550275664923 0.0 68.04603510086059 0.0 68.05029407945402 8411.7119140625 68.05274783619599 0.0 68.05328026787517 0.0 68.05381270580274 0.0 68.05434514997886 0.0 72.07770256909946 0.0 72.07828292784507 0.0 72.07886329360008 0.0 72.08118482671651 1225.4365234375 72.08338790013505 0.0 72.08396832897984 0.0 72.08454876483513 0.0 85.5164556795546 0.0 85.51720569451678 0.0 85.5179557193458 0.0 85.52095591733423 1431.8179931640625 85.52470167510964 0.0 85.52545179861696 0.0 85.52620193199304 0.0 86.05145535442838 0.0 86.05221241865944 0.0 86.0529694928812 0.0 86.05372657709385 0.0 86.05524077549256 2022.2298583984375 86.06069549773751 39440.4609375 86.06588801419952 0.0 86.06664526828426 0.0 86.06740253236306 0.0 86.09088267681835 0.0 86.0916402607999 0.0 86.0923978547813 0.0 86.09694362867671 6365.45556640625 86.10143926874629 0.0 86.10219699274192 0.0 86.10295472673991 0.0 86.47621376479272 0.0 86.476976441364 0.0 86.47773912802487 0.0 86.48078997556783 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143.08807883375277 0.0 166.66144131434683 0.0 166.6634818697934 0.0 166.66552246271593 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576864 PEPMASS=152.070637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Methyl anthranilate (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C1=CC=CC=C1N INCHI=InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 INCHIAUX=VAMXMNNIEUEQDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576864 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576864 SCANS=199 49.50263636563295 0.0 49.502966687456905 0.0 49.503297012587105 0.0 50.58502100250649 0.0 50.585362217083684 0.0 50.58570343511329 0.0 50.58740957704907 966.3965454101562 50.58838610063457 0.0 50.58872734973795 0.0 50.589068602294205 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NAME=Naringin (known structural isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576874 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576874 SCANS=1504 49.50257784650045 0.0 49.50290816818197 0.0 49.503238493169725 0.0 54.799197529686964 0.0 54.79958225978537 0.0 54.79996699393538 0.0 54.80150597105259 3236.5673828125 54.803025320533465 0.0 54.803410091150475 0.0 54.80379486581967 0.0 57.03114246661226 0.0 57.03155093929987 0.0 57.03195941637585 0.0 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0.0 403.1909983396175 0.0 403.19867654772116 0.0 437.08309954098837 0.0 437.0917659657789 0.0 437.1004326483274 0.0 437.1437699277961 27381.421875 437.18711358725056 0.0 437.19578310581073 0.0 437.20445288225153 0.0 442.4002331908509 0.0 442.40905823771675 0.0 442.4178835486501 0.0 442.453187433268 16239.591796875 442.48849554380735 0.0 442.49732323182144 0.0 442.5061511840082 0.0 636.351358152383 0.0 636.3665825841656 0.0 636.3818075623127 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576878 PEPMASS=294.205921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Nordihydrocapsaicin (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) INCHIAUX=VQEONGKQWIFHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576878 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576878 SCANS=2505 49.502610715103955 0.0 49.50294103689678 0.0 49.50327136199585 0.0 52.9645352979904 0.0 52.96490086963259 0.0 52.96526644505962 0.0 52.966728784617324 7725.017578125 52.96817148452861 0.0 52.96853709402166 0.0 52.96890270730008 0.0 55.19764208359959 0.0 55.198031017313134 0.0 55.198419955137425 0.0 55.199975747543114 9033.6328125 55.20151606247532 0.0 55.20190503729885 0.0 55.202294016233694 0.0 56.95974710058396 0.0 56.96015480641163 0.0 56.96056251661668 0.0 56.96219340121201 8772.890625 56.96382339856733 0.0 56.96423114817167 0.0 56.964638902154036 0.0 57.067941500983444 0.0 57.068350369013835 0.0 57.06875924143825 0.0 57.07080366947302 24089.822265625 57.072760136732335 0.0 57.073169057495264 0.0 57.073577982652964 0.0 67.0512952768969 0.0 67.05181599876234 0.0 67.05233672669367 0.0 67.05494045734173 15395.3642578125 67.05698772889693 0.0 67.05750851749221 0.0 67.05802931215439 0.0 71.11193938593185 0.0 71.11250811958057 0.0 71.11307686005212 0.0 71.11535189016878 9168.63671875 71.11755698794828 0.0 71.1181257898302 0.0 71.11869459853605 0.0 79.05056955428468 0.0 79.05123613508407 0.0 79.05190272431466 0.0 79.05456916555198 12760.9267578125 79.05721795850295 0.0 79.05788462362084 0.0 79.05855129717136 0.0 81.06463855070366 0.0 81.06533076809946 0.0 81.06602299436157 0.0 81.0701765381352 46797.69921875 81.0742423091945 0.0 81.07493465073242 0.0 81.07562700113877 0.0 91.0497899995081 0.0 91.05061397432722 0.0 91.0514379603314 0.0 91.05473401620277 11898.1298828125 91.05801706299984 0.0 91.05884114967868 0.0 91.05966524754461 0.0 92.54364024287963 0.0 92.54448457908396 0.0 92.54532892684337 0.0 92.55039525606887 34631.4765625 92.55449602374777 0.0 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315.99727544299105 12088.33984375 316.01858602224195 0.0 316.02391400389035 0.0 316.02924212028216 0.0 323.22568850734405 0.0 323.23119978938365 0.0 323.23671121238266 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576879 PEPMASS=262.070754 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Oxolinic Acid (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576879 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576879 SCANS=1752 49.50252973574035 0.0 49.50286005752809 0.0 49.503190382622066 0.0 62.05775086080092 0.0 62.05821450945393 0.0 62.05867816330296 0.0 62.06053283066087 1221.871826171875 62.06235709257064 0.0 62.062820793187385 0.0 62.06328449900091 0.0 65.51401778973617 0.0 65.5145207068094 0.0 65.51502362967356 0.0 65.51703537904122 2188.662841796875 65.51953662837529 0.0 65.52003960915356 0.0 65.52054259572373 0.0 67.0518149641227 0.0 67.05233569204599 0.0 67.05285642603528 0.0 67.05493942265396 1690.8165283203125 67.0570046950126 0.0 67.05752548359985 0.0 67.05804627825403 0.0 69.0719584441591 0.0 69.07250288131468 0.0 69.07304732490725 0.0 69.07522516364953 1192.2578125 69.07732653583322 0.0 69.0778710373633 0.0 69.07841554533138 0.0 77.75035361506463 0.0 77.75100381786035 0.0 77.75165402881224 0.0 77.75425495418382 1354.581787109375 77.75684453803309 0.0 77.75749482239635 0.0 77.75814511491713 0.0 79.05056833553671 0.0 79.05123491632582 0.0 79.05190150554614 0.0 79.0552345781209 2165.437744140625 79.05788340679716 0.0 79.0585500803374 0.0 79.05921676231043 0.0 81.06532952034728 0.0 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287.8771156502593 0.0 287.88174803739184 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576880 PEPMASS=274.273676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576880 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576880 SCANS=2407 49.50258276254467 0.0 49.50291308427391 0.0 49.50324340930938 0.0 55.05245931101348 0.0 55.05284671129026 0.0 55.053234115656174 0.0 55.05517119882491 3065.773193359375 55.05670334052432 0.0 55.05709078578482 0.0 55.05747823513509 0.0 57.04790154594831 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IONS BEGIN IONS TITLE=CCMSLIB00013576895 PEPMASS=229.087921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Resveratrol (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O 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=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576895 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576895 SCANS=222 49.50259402339935 0.0 49.50292434520157 0.0 49.503254670310056 0.0 55.01607441413619 0.0 55.016461430376005 0.0 55.016848450699555 0.0 55.01878361357539 1512.0494384765625 55.02032796619571 0.0 55.02071502735979 0.0 55.02110209260825 0.0 55.45288452488787 0.0 55.453276159451875 0.0 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246.04224759288323 0.0 246.0459078249157 0.0 246.06054956984212 5456.720703125 246.07516796738074 0.0 246.1117813162801 863926.4375 246.14842714258347 0.0 246.1667409683778 5544.79833984375 246.1777302449244 0.0 246.18139350063285 0.0 246.18505683810847 0.0 272.72070861533484 0.0 272.7249800262909 0.0 272.72925153759724 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576898 PEPMASS=287.236881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Retinol (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C INCHI=InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ INCHIAUX=FPIPGXGPPPQFEQ-OVSJKPMPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 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313.1304052609946 0.0 313.1356603468384 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576900 PEPMASS=162.058254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=S-Allylcysteine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@@H](C(=O)O)N INCHI=InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZFAHNWWNDFHPOH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576900 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576900 SCANS=251 49.50256382793088 0.0 49.5028941497657 0.0 49.50322447490677 0.0 58.9928079454604 0.0 58.99323767327055 0.0 58.99366740577615 0.0 58.995816138738256 1469.8526611328125 58.99742202559301 0.0 58.99785180505684 0.0 58.99828158921687 0.0 71.82302522176677 0.0 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126.26138240900154 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576903 PEPMASS=310.164504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Sinapine (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC INCHI=InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 INCHIAUX=HUJXHFRXWWGYQH-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576903 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576903 SCANS=1061 49.50260848890537 0.0 49.502938810699554 0.0 49.50326913579998 0.0 53.2394101384971 0.0 53.239778559693434 0.0 53.24014698471401 0.0 53.24198916718232 1507.0692138671875 53.24345702846089 0.0 53.24382549172676 0.0 53.244193958817455 0.0 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387.7117730046984 0.0 387.7190133111835 0.0 447.29421746519364 0.0 447.30318935531244 0.0 447.3121615153734 0.0 447.3480528552556 3339.94482421875 447.38413981932507 0.0 447.3931144093529 0.0 447.4020892694313 0.0 467.7916125404821 0.0 467.80120815037094 0.0 467.8108040555093 0.0 467.8491906288001 3366.090087890625 467.8875819270519 0.0 467.8971804899809 0.0 467.90677934828057 0.0 722.2222055680486 0.0 722.2406133875446 0.0 722.2590219108121 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576907 PEPMASS=126.022018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Taurine (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(CS(=O)(=O)O)N 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=jzemlin LIBRARYQUALITY=1 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SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 INCHIAUX=LYGPBZVKGHHTIE-HUBYJIGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576918 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576918 SCANS=1560 49.502629620724065 0.0 49.50295994255465 0.0 49.50329026769148 0.0 51.46261001379764 0.0 51.46296014628045 0.0 51.463310282336494 0.0 51.46471086229402 2076.18310546875 51.46604601746764 0.0 51.466396185685014 0.0 51.46674635747611 0.0 58.88595187898508 0.0 58.88638043974939 0.0 58.88680900519215 0.0 58.88852331374909 1746.261474609375 58.89022538595538 0.0 58.89065399350728 0.0 58.89108260573831 0.0 60.28121335599937 0.0 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198.92643147455703 2439.9619140625 198.9373386093385 0.0 198.93999975196306 0.0 198.94266094798408 0.0 271.00759467213544 0.0 271.0118258970993 0.0 271.01605722115653 0.0 271.0583759125448 551174.0 271.1056510335314 0.0 271.1098845384257 0.0 271.1141181424847 0.0 430.4858584356187 0.0 430.4943293860456 0.0 430.5028005865078 0.0 430.53668788890707 2318.99951171875 430.5705791926593 0.0 430.57905264388256 0.0 430.58752634523967 0.0 616.1557602012916 0.0 616.1702656495589 0.0 616.1847716100608 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576919 PEPMASS=230.095473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=L-Ergothioneine (known structural isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-] 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217.1731401265758 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013576923 PEPMASS=215.991043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=FMstandards_20uMb.mzML SEQ=*..* IONMODE=Positive ORGANISM=CMMC-FOOD-BIOMARKERS NAME=Sulforaphane (known structural isomers: 0; isobaric peaks in run: 0) [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CS(=O)CCCCN=C=S INCHI=InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 INCHIAUX=SUVMJBTUFCVSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013576923 USI=mzspec:GNPS:CMMC-FOOD-BIOMARKERS:accession:CCMSLIB00013576923 SCANS=1282 49.50261420227222 0.0 49.50294452411474 0.0 49.5032748492635 0.0 53.412996786628355 0.0 53.41336701112022 0.0 53.41373723946131 0.0 53.4152181913189 1080.8365478515625 53.416694280691146 0.0 53.417064543677576 0.0 53.41743481051377 0.0 53.971558079889995 0.0 53.97193412692975 0.0 53.97231017789966 0.0 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